Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:17:49 UTC
Update Date2021-10-13 06:33:41 UTC
HMDB IDHMDB0033561
Secondary Accession Numbers
  • HMDB33561
Metabolite Identification
Common Name2-Acetyl-4,5-dihydrothiazole
Description2-Acetyl-4,5-dihydrothiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2-Acetyl-4,5-dihydrothiazole is a bread, chip, and corn tasting compound. 2-Acetyl-4,5-dihydrothiazole has been detected, but not quantified in, alcoholic beverages and corns (Zea mays). This could make 2-acetyl-4,5-dihydrothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-4,5-dihydrothiazole.
Structure
Data?1563862425
Synonyms
ValueSource
1-(4,5-dihydro-1,3-Thiazol-2-yl)ethanoneHMDB
1-(4,5-dihydro-2-Thiazolyl)-ethanoneHMDB
1-(4,5-dihydro-2-Thiazolyl)ethanone, 9ciHMDB
2-Acetyl-2-thiazolineHMDB
2-AcetylthiazolineHMDB
2-Thiazoline, 2-acetylHMDB
AcetylthiazolineHMDB
FEMA 3817HMDB
Methyl 2-thiazolin-2-yl ketone, 8ciHMDB
Chemical FormulaC5H7NOS
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
CAS Registry Number29926-41-8
SMILES
CC(=O)C1=NCCS1
InChI Identifier
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
InChI KeyFZOZFDAMVVEZSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Ketone
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25 - 26 °CNot Available
Boiling Point222.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11270 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.890The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.15 g/LALOGPS
logP10(0.53) g/LALOGPS
logP10(1) g/LChemAxon
logS10(-1.4) g/LALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.24 m³·mol⁻¹ChemAxon
Polarizability12.88 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]+126.77931661259
DarkChem[M-H]-120.10231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Acetyl-4,5-dihydrothiazoleCC(=O)C1=NCCS11760.8Standard polar33892256
2-Acetyl-4,5-dihydrothiazoleCC(=O)C1=NCCS11009.8Standard non polar33892256
2-Acetyl-4,5-dihydrothiazoleCC(=O)C1=NCCS11088.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Acetyl-4,5-dihydrothiazole,1TMS,isomer #1C=C(O[Si](C)(C)C)C1=NCCS11419.7Semi standard non polar33892256
2-Acetyl-4,5-dihydrothiazole,1TMS,isomer #1C=C(O[Si](C)(C)C)C1=NCCS11439.8Standard non polar33892256
2-Acetyl-4,5-dihydrothiazole,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=NCCS11622.5Semi standard non polar33892256
2-Acetyl-4,5-dihydrothiazole,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1=NCCS11681.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-4,5-dihydrothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-41b8c24ad55e6d4a07262016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-4,5-dihydrothiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 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-Acetyl-4,5-dihydrothiazole 10V, Negative-QTOFsplash10-0fb9-3900000000-5f9aa5b87d6493bd201f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Negative-QTOFsplash10-002r-9300000000-5e2d035bdeecf5d991e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Negative-QTOFsplash10-052r-9000000000-9263fff1d71a3bd7f5b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Negative-QTOFsplash10-0550-9300000000-ba67bf64b24d2cc557c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Negative-QTOFsplash10-001i-9000000000-cf90cabe31b090d8660f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Negative-QTOFsplash10-0a59-9200000000-818a15a5d8f864bf32ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Positive-QTOFsplash10-001i-0900000000-6a7fc95ebd43e6f8e45f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Positive-QTOFsplash10-001i-3900000000-ccd194aa1d8e9a43b3772016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Positive-QTOFsplash10-0006-9000000000-cbcf099e196f86821fb52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Positive-QTOFsplash10-001i-0900000000-0d28d9db8ec54bdd9fdc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Positive-QTOFsplash10-001l-9400000000-d6bcc242cd2eef90dead2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Positive-QTOFsplash10-0r03-9000000000-76397b77d3ceed6cbb2d2021-09-24Wishart 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
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011630
KNApSAcK IDNot Available
Chemspider ID147905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169110
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038521
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.. .