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Showing Compound Thiazole (FDB000907)

Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2015-07-20 21:35:46 UTC
Primary IDFDB000907
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThiazole
DescriptionFlavouring ingredient The thiazole moiety is a crucial part of vitamin B1 (thiamine) and epothilone. Other important thiazoles are benzothiazoles, for example, the firefly chemical luciferin.; Thiazole, or 1,3-thiazole, is a clear to pale yellow flammable liquid with a pyridine-like odor and the molecular formula C3H3NS. It is a 5-membered ring, in which two of the vertices of the ring are nitrogen and sulfur, and the other three are carbons.; Thiazoles are a class of organic compounds related to azoles with a common thiazole functional group. Thiazoles are aromatic.
CAS Number288-47-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
tzChEBI
ThiazolesMeSH
1,3-ThiazoleHMDB
5H-1,3-ThiazoleHMDB
FEMA 3615HMDB
LOMHMDB
Photinus luciferinHMDB
5H-1,3-thiazolebiospider
TZbiospider
Predicted Properties
PropertyValueSource
Water Solubility5.01 g/LALOGPS
logP0.89ALOGPS
logP0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.27 m³·mol⁻¹ChemAxon
Polarizability7.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H3NS
IUPAC name1,3-thiazole
InChI IdentifierInChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChI KeyFZWLAAWBMGSTSO-UHFFFAOYSA-N
Isomeric SMILESS1C=CN=C1
Average Molecular Weight85.128
Monoisotopic Molecular Weight84.998619791
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 42.33%; H 3.55%; N 16.45%; S 37.67%DFC
Melting PointNot Available
Boiling PointBp 117-118.5°DFC
Experimental Water SolubilityNot Available
Experimental logP0.44HANSCH,C ET AL. (1995)
Experimental pKapKa 2.52 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd17 1.2DFC
Refractive Indexn25D 1.5371DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-945008fe642f57b49dedSpectrum
Predicted GC-MSThiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-9000000000-2af2c17c045ee1aba9952017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-9000000000-f4e0312dea471939fc952021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-34bb323649b1445228fd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-ee4cd8c01a82da4140142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-21c1cf3de7706baace762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-6c6255e42c397edfa78f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-9000000000-6cfe154ed1adb67daf432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-47c95f113b34e5c61fb32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-12f72ce59b802a400e152021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-58c166e44215addbbe982021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-d0f544cf0f36fc9d2d132021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-855bb640c3c94c699f2b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-9dda0f1e00f83ece010a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-582a5b27cde015f081ee2021-09-24View Spectrum
NMRNot Available
ChemSpider ID8899
ChEMBL IDCHEMBL15605
KEGG Compound IDC02740
Pubchem Compound ID9256
Pubchem Substance IDNot Available
ChEBI ID43732
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29713
CRC / DFC (Dictionary of Food Compounds) IDBML50-G:BML50-G
EAFUS ID3655
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDLOM
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037111
SuperScent IDNot Available
Wikipedia IDThiazole
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
pyridine
  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.
meaty
  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