Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2019-11-26 03:04:22 UTC
Primary IDFDB010950
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetylthiazole
Description2-Acetylthiazole belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylthiazole is a chocolate, hazelnut, and nut tasting compound. 2-Acetylthiazole has been detected, but not quantified in, several different foods, such as asparagus (Asparagus officinalis), beer, breakfast cereal, oyster mushrooms (Pleurotus ostreatus), and pulses. This could make 2-acetylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetylthiazole.
CAS Number24295-03-2
Structure
Thumb
Synonyms
SynonymSource
1-(1,3-Thiazol-2-yl)ethanoneHMDB
1-(2-Thiazolyl)-ethanoneHMDB
1-(2-Thiazolyl)ethanone, 9ciHMDB
1-Thiazol-2-yl-ethanoneHMDB
2-AcetylthiazolHMDB
3,3'-DICARBOXYDIPHENYLMETHANEHMDB
FEMA 3328HMDB
Ketone, methyl 2-thiazolylHMDB
Methyl 2-thiazolyl ketone, 8ciHMDB
Thiazole, 2-acetylHMDB
1-(2-Thiazolyl)ethanone, 9CIdb_source
1-thiazol-2-yl-ethanonebiospider
Ethanone, 1-(2-thiazolyl)-biospider
Methyl 2-thiazolyl ketone, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility2.86 g/LALOGPS
logP0.51ALOGPS
logP0.57ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)0.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.15 m³·mol⁻¹ChemAxon
Polarizability12.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H5NOS
IUPAC name1-(1,3-thiazol-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI KeyMOMFXATYAINJML-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=NC=CS1
Average Molecular Weight127.164
Monoisotopic Molecular Weight127.009184477
Classification
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.23%; H 3.96%; N 11.01%; O 12.58%; S 25.22%DFC
Melting PointMp 64.5-65.5°DFC
Boiling PointBp15 98-102°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-5c769374ac52d77b53d2Spectrum
GC-MS2-Acetylthiazole, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-09ede6c9882c955094b1Spectrum
GC-MS2-Acetylthiazole, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-09ede6c9882c955094b1Spectrum
Predicted GC-MS2-Acetylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9200000000-ba25debb3829a4d216c4Spectrum
Predicted GC-MS2-Acetylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-da0a06233dc42258e713Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-2772ba3933043dbb9c72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-7900000000-ad97050d31f859719893Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-5971991555803ce7a002Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9500000000-4b0b0b60c574b81d700cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-18c11e5d89d39a483ecbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-b401b329d42edbb3be92Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-09fe4fbfe3aa580b4e23Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0816c5fde9cf77d08a6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-c8445311096b0330a00aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9300000000-aa7754f6d835e43fc414Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-142dac8850d0f8fc2388Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID453673
ChEMBL IDCHEMBL1589555
KEGG Compound IDNot Available
Pubchem Compound ID520108
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32964
CRC / DFC (Dictionary of Food Compounds) IDFWR26-R:FWR26-R
EAFUS ID54
Dr. Duke ID2-ACETYLTHIAZOLE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID24295-03-2
GoodScent IDrw1025671
SuperScent ID520108
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roast
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
nut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
chocolate
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
hazelnut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
popcorn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted peanuts
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).