ChemFOnt: Showing chemical card for 2-Acetyl-4,5-dihydrothiazole (CFc000014646)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:27 UTC

Chemfont ID

CFc000014646

Molecule Identification

Common Name

2-Acetyl-4,5-dihydrothiazole

Definition

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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4,5-dihydro-1,3-Thiazol-2-yl)ethanone	HMDB
1-(4,5-dihydro-2-Thiazolyl)-ethanone	HMDB
1-(4,5-dihydro-2-Thiazolyl)ethanone, 9ci	HMDB
2-Acetyl-2-thiazoline	HMDB
2-Acetylthiazoline	HMDB
2-Thiazoline, 2-acetyl	HMDB
Acetylthiazoline	HMDB
FEMA 3817	HMDB
Methyl 2-thiazolin-2-yl ketone, 8ci	HMDB

Chemical Formula

C₅H₇NOS

Average Molecular Weight

129.18

Monoisotopic Molecular Weight

129.024834541

IUPAC Name

1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one

Traditional Name

1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone

CAS Registry Number

29926-41-8

SMILES

CC(=O)C1=NCCS1

InChI Identifier

InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3

InChI Key

FZOZFDAMVVEZSJ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Thiazolines

Direct Parent

Thiazolines

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Feces (PMID: 17314143)

Cellular substructure

Extracellular (HMDB: HMDB0033561)
Cytoplasm (HMDB: HMDB0033561)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033561)

Source

Exogenous

Exogenous (HMDB: HMDB0033561)

Food

Food (HMDB: HMDB0033561)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033561)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.15 g/L	ALOGPS
logP	0.53	ALOGPS
logP	1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.24 m³·mol⁻¹	ChemAxon
Polarizability	12.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033561

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011630

KNApSAcK ID

Not Available

Chemspider ID

147905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169110

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Acetyl-4,5-dihydrothiazole (CFc000014646)

MOL for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

3D MOL for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

3D SDF for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

3D-SDF for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

PDB for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

3D PDB for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

SMILES for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

INCHI for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

Structure for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)

3D Structure for CFc000014646 (2-Acetyl-4,5-dihydrothiazole)