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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:59 UTC
Update Date2019-07-23 06:12:12 UTC
HMDB IDHMDB0032964
Secondary Accession Numbers
  • HMDB32964
Metabolite Identification
Common Name2-Acetylthiazole
Description2-Acetylthiazole, also known as fema 3328 or thiazole, 2-acetyl, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Acetylthiazole is a chocolate, hazelnut, and nut tasting compound. Outside of the human body, 2-Acetylthiazole has been detected, but not quantified in, several different foods, such as cereals and cereal products, rocket salad (ssp.), green vegetables, mushrooms, and pulses. This could make 2-acetylthiazole a potential biomarker for the consumption of these foods.
Structure
Data?1563862332
Synonyms
ValueSource
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
Chemical FormulaC5H5NOS
Average Molecular Weight127.164
Monoisotopic Molecular Weight127.009184477
IUPAC Name1-(1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(1,3-thiazol-2-yl)ethanone
CAS Registry Number24295-03-2
SMILES
CC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI KeyMOMFXATYAINJML-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point64.5 - 65.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-09ede6c9882c955094b1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-09ede6c9882c955094b1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-ba25debb3829a4d216c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-da0a06233dc42258e713Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-2772ba3933043dbb9c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-7900000000-ad97050d31f859719893Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-5971991555803ce7a002Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9500000000-4b0b0b60c574b81d700cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-18c11e5d89d39a483ecbSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-5c769374ac52d77b53d2Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010950
KNApSAcK IDNot Available
Chemspider ID453673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520108
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .