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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:37 UTC
Update Date2023-02-21 17:25:40 UTC
HMDB IDHMDB0037168
Secondary Accession Numbers
  • HMDB37168
Metabolite Identification
Common Name2-Propanoylthiazole
Description2-Propanoylthiazole 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-Propanoylthiazole is a bread, cereal, and nutty tasting compound. 2-Propanoylthiazole has been detected, but not quantified in, fats and oils and green vegetables. This could make 2-propanoylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propanoylthiazole.
Structure
Data?1677000340
Synonyms
ValueSource
1-(2-Thiazolyl)-1-propanoneHMDB
1-(2-Thiazolyl)-1-propanone, 9ciHMDB
2-(1-Propanonyl)thiazoleHMDB
2-Propanoyl-thiazoleHMDB
2-Propionyl thiazoleHMDB
2-Propionyl-thiazoleHMDB
2-PropionylthiazolHMDB
2-PropionylthiazoleHMDB
2-Thiazolyl-1-propanoneHMDB
Ethyl 2-thiazolyl ketoneHMDB
FEMA 3611HMDB
Thiazole, 2-(1-oxopropyl)HMDB
Chemical FormulaC6H7NOS
Average Molecular Weight141.191
Monoisotopic Molecular Weight141.024834541
IUPAC Name1-(1,3-thiazol-2-yl)propan-1-one
Traditional Namethiazole, 2-propionyl-
CAS Registry Number43039-98-1
SMILES
CCC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
InChI KeyTYRAENAWSLPSLW-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.07 g/LALOGPS
logP1.05ALOGPS
logP1.27ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)0.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.77 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.10831661259
DarkChem[M-H]-124.32931661259
DeepCCS[M+H]+131.78330932474
DeepCCS[M-H]-129.60930932474
DeepCCS[M-2H]-165.29330932474
DeepCCS[M+Na]+139.96930932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropanoylthiazoleCCC(=O)C1=NC=CS11705.1Standard polar33892256
2-PropanoylthiazoleCCC(=O)C1=NC=CS11090.4Standard non polar33892256
2-PropanoylthiazoleCCC(=O)C1=NC=CS11163.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanoylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-9300000000-41eb56de223c311ced3c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propanoylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Negative-QTOFsplash10-0006-2900000000-9f31e1ff2b46e9748af82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Negative-QTOFsplash10-06sl-9600000000-ab151963163ee56e96e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Negative-QTOFsplash10-0a4j-9000000000-83b49233d6fb20ebf00b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Negative-QTOFsplash10-001i-9000000000-38b2c98f01ee8b9c259c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Negative-QTOFsplash10-001i-9000000000-4bf38074ea68d09414b62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Negative-QTOFsplash10-053r-9000000000-72c05182e4e19a2d7dc32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-c1845a0579506f7dceee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Positive-QTOFsplash10-0006-1900000000-d9e072c79c2593b769b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Positive-QTOFsplash10-00di-9000000000-527bc23970be3b04a7652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-76035ee27bd0dc7fbbc92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 20V, Positive-QTOFsplash10-0btc-9600000000-69873b8da274eec0fa1e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propanoylthiazole 40V, Positive-QTOFsplash10-0bt9-9300000000-8a3e6f75d26d8b03e72e2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB016164
KNApSAcK IDNot Available
Chemspider ID58779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65288
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .