2,4-DIMETHYL-5-ACETYLTHIAZOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,4-DIMETHYL-5-THIAZOYL METHYL KETONE |
| Chemical Names: | 5-ACETYL-2,4-DIMETHYLTHIAZOLE |
| CAS number: | 38205-60-6 |
| COE number: | 2336 |
| JECFA number: | 1055 |
| FEMA number: | 3267 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/65 |
| Tox Monograph: | FAS 50-JECFA 59/265 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/64 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520888 |
| IUPAC Name | 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone |
| InChI | InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3 |
| InChI Key | BLQOKWQUTLNKON-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC(=N1)C)C(=O)C |
| Molecular Formula | C7H9NOS |
| Wikipedia | 2,4-dimethyl-5-acetylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 155.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 149.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i I A B A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A B g A A A H g Q A A A A A C A y B 1 g A C g R I I E A i s A Y R w R A A A 8 K B l C D g A G B U w Q E g A I B p g g A A E A Y A g A A D o S U I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.2 |
| Monoisotopic Mass | 155.04 |
| Exact Mass | 155.04 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9900 |
| Human Intestinal Absorption | HIA+ | 0.9877 |
| Caco-2 Permeability | Caco2+ | 0.5922 |
| P-glycoprotein Substrate | Non-substrate | 0.8435 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7082 |
| Non-inhibitor | 0.9823 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8858 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7501 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7815 |
| CYP450 2D6 Substrate | Non-substrate | 0.8592 |
| CYP450 3A4 Substrate | Non-substrate | 0.6582 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6508 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8827 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6251 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8912 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6059 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9851 |
| Non-inhibitor | 0.9048 | |
| AMES Toxicity | Non AMES toxic | 0.6013 |
| Carcinogens | Non-carcinogens | 0.8544 |
| Fish Toxicity | High FHMT | 0.7458 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7464 |
| Honey Bee Toxicity | High HBT | 0.6161 |
| Biodegradation | Not ready biodegradable | 0.5907 |
| Acute Oral Toxicity | III | 0.7609 |
| Carcinogenicity (Three-class) | Non-required | 0.4222 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7422 | LogS |
| Caco-2 Permeability | 1.7097 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2346 | LD50, mol/kg |
| Fish Toxicity | 1.6652 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2930 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,4,5-trisubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Aryl ketone - 2,4,5-trisubstituted 1,3-thiazole - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
From ClassyFire