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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:12 UTC
Update Date2017-12-07 02:59:04 UTC
HMDB IDHMDB0029713
Secondary Accession Numbers
  • HMDB29713
Metabolite Identification
Common NameThiazole
DescriptionThiazole is a flavouring 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
Structure
Thumb
Synonyms
ValueSource
tzChEBI
1,3-ThiazoleHMDB
5H-1,3-ThiazoleHMDB
FEMA 3615HMDB
LOMHMDB
Photinus luciferinHMDB
Chemical FormulaC3H3NS
Average Molecular Weight85.128
Monoisotopic Molecular Weight84.998619791
IUPAC Name1,3-thiazole
Traditional Namethiazole
CAS Registry Number288-47-1
SMILES
S1C=CN=C1
InChI Identifier
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChI KeyFZWLAAWBMGSTSO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Cell and elements:

Source:

Role

Industrial application:

  Food and nutrition:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.44Not Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-945008fe642f57b49dedView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-9000000000-2af2c17c045ee1aba995View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-34bb323649b1445228fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-ee4cd8c01a82da414014View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-21c1cf3de7706baace76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-6c6255e42c397edfa78fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-9000000000-6cfe154ed1adb67daf43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-47c95f113b34e5c61fb3View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB000907
KNApSAcK IDNot Available
Chemspider ID8899
KEGG Compound IDC02740
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiazole
METLIN IDNot Available
PubChem Compound9256
PDB IDLOM
ChEBI ID43732
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bhat UG, Halasi M, Gartel AL: Thiazole antibiotics target FoxM1 and induce apoptosis in human cancer cells. PLoS One. 2009;4(5):e5592. doi: 10.1371/journal.pone.0005592. Epub 2009 May 18. [PubMed:19440351 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .