2-ACETYL-2-THIAZOLINE (CHEM004613)

Record Information
Version1.0
Creation Date2016-05-19 01:52:40 UTC
Update Date2026-08-23 01:24:03 UTC
Accession NumberCHEM004613
Identification
Common Name2-ACETYL-2-THIAZOLINE
ClassSmall Molecule
Description
2-Acetyl-4,5-dihydrothiazole is found in alcoholic beverages. 2-Acetyl-4,5-dihydrothiazole is reported in beef broth, roast beef and overpasteurized beer. Roasted meat-like flavour ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
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 Mass129.180 g/mol
Monoisotopic Mass129.025 g/mol
CAS Registry Number29926-41-8
IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
SMILESCC(=O)C1=NCCS1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033561
FooDB IDFDB011630
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID147905
ChEBI IDNot Available
PubChem Compound ID169110
Kegg Compound IDNot Available
YMDB IDYMDB01448
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.