2-acetyl-2-thiazoline (YMDB01448)

Identification
YMDB IDYMDB01448
Name2-acetyl-2-thiazoline
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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. Based on a literature review very few articles have been published on 2-Acetyl-4,5-dihydrothiazole.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanone
  • 2-acetylthiazoline
  • 2-Thiazoline, 2-acetyl
  • Acetylthiazoline
  • 1-(4,5-dihydro-2-Thiazolyl)-ethanone
  • 1-(4,5-dihydro-2-Thiazolyl)ethanone, 9ci
  • 2-Acetyl-2-thiazoline
  • FEMA 3817
  • Methyl 2-thiazolin-2-yl ketone, 8ci
CAS number29926-41-8
WeightAverage: 129.18
Monoisotopic: 129.024834541
InChI KeyFZOZFDAMVVEZSJ-UHFFFAOYSA-N
InChIInChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
Traditional IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
Chemical FormulaC5H7NOS
SMILES[H]C([H])([H])C(=O)C1=NC([H])([H])C([H])([H])S1
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility5.15 g/LALOGPS
logP0.53ALOGPS
logP1ChemAxon
logS-1.4ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
BreadFDB011630
ChipFDB011630
CornFDB011630
NuttyFDB011630
PopcornFDB011630
PotatoFDB011630
RoastFDB011630
TacoFDB011630
ToastedFDB011630
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-41b8c24ad55e6d4a0726JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-6a7fc95ebd43e6f8e45fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-ccd194aa1d8e9a43b377JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-cbcf099e196f86821fb5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-3900000000-5f9aa5b87d6493bd201fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-9300000000-5e2d035bdeecf5d991e8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9000000000-9263fff1d71a3bd7f5b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0550-9300000000-ba67bf64b24d2cc557c9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-cf90cabe31b090d8660fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9200000000-818a15a5d8f864bf32ceJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-0d28d9db8ec54bdd9fdcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9400000000-d6bcc242cd2eef90deadJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r03-9000000000-76397b77d3ceed6cbb2dJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0033561
Pubchem Compound ID169110
Kegg IDNot Available
ChemSpider ID147905
FOODB IDFDB011630
Wikipedia IDNot Available
BioCyc IDNot Available