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Showing Compound 2-Ethylthiazole (FDB019722)

Record Information
Version1.0
Creation date2010-04-08 22:14:32 UTC
Update date2019-11-26 03:17:48 UTC
Primary IDFDB019722
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethylthiazole
Description2-Ethylthiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-Ethylthiazole is a green and nutty tasting compound. 2-Ethylthiazole has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2-ethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethylthiazole.
CAS Number15679-09-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ethyl-thiazoleHMDB
2-Ethyl-1,3-thiazolebiospider
Thiazole, 2-ethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.14 g/LALOGPS
logP1.8ALOGPS
logP1.46ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.33 m³·mol⁻¹ChemAxon
Polarizability11.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7NS
IUPAC name2-ethyl-1,3-thiazole
InChI IdentifierInChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
InChI KeyCGZDWVZMOMDGBN-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC=CS1
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
Classification
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.06%; H 6.23%; N 12.38%; S 28.33%DFC
Melting PointMp 125.5-126° (as picrate)DFC
Boiling PointBp70 73-76°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
GC-MS2-Ethylthiazole, non-derivatized, GC-MS Spectrumsplash10-0bt9-9500000000-9f68c319bef0e3f4baeaSpectrum
GC-MS2-Ethylthiazole, non-derivatized, GC-MS Spectrumsplash10-0bt9-9500000000-9f68c319bef0e3f4baeaSpectrum
Predicted GC-MS2-Ethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9300000000-0f83c8002c2f2c3c0292Spectrum
Predicted GC-MS2-Ethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-a17824e66b5d4817c5f22016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-61e91a8907479619a6092016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-94a6834e0fefa4f10bfc2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-d2a18968d36afe780ecf2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9600000000-7c9cad4b6a90657f2e742016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-46e9ddd4c6d063fd5bf02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-13b5f40dd1e781e5a4d02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-fb9d5dec26dc19758bc52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-af4dd89ea883ed3b0f702021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e420338d39505d8684bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-376481aa1ae2187ac1042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-9e63282bb780c0e48bb02021-09-22View Spectrum
NMRNot Available
ChemSpider ID76718
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85053
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40036
CRC / DFC (Dictionary of Food Compounds) IDMCQ34-C:MCQ34-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1043911
SuperScent IDNot Available
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
green
  1. 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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference