4-METHYL-5-THIAZOLEETHANOL ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | SULFURYL ACETATE |
| Chemical Names: | 4-METHYL-5-(2-ACETOXYETHYL)THIAZOLE |
| CAS number: | 656-53-1 |
| COE number: | 11620 |
| JECFA number: | 1054 |
| FEMA number: | 3205 |
| 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 | 61192 |
| IUPAC Name | 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate |
| InChI | InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3 |
| InChI Key | CRTCWNPLKVVXIX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC=N1)CCOC(=O)C |
| Molecular Formula | C8H11NO2S |
| Wikipedia | 4-methyl-5-thiazoleethanol acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 185.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 163.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y M 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 i h 1 g a G i R I I F A i s A Q T x T A A A 8 K B x C D g A W B Q 4 Q A g A I A J g g A A G A A A k Q A F I S A K g 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 | 67.4 |
| Monoisotopic Mass | 185.051 |
| Exact Mass | 185.051 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9910 |
| Human Intestinal Absorption | HIA+ | 0.9514 |
| Caco-2 Permeability | Caco2+ | 0.5780 |
| P-glycoprotein Substrate | Non-substrate | 0.7826 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8846 |
| Non-inhibitor | 0.9731 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7701 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7317 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8088 |
| CYP450 2D6 Substrate | Non-substrate | 0.8493 |
| CYP450 3A4 Substrate | Non-substrate | 0.5865 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7405 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5511 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8537 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6470 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9253 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5375 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9893 |
| Non-inhibitor | 0.9281 | |
| AMES Toxicity | Non AMES toxic | 0.7925 |
| Carcinogens | Non-carcinogens | 0.9144 |
| Fish Toxicity | High FHMT | 0.6989 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8708 |
| Honey Bee Toxicity | High HBT | 0.5166 |
| Biodegradation | Ready biodegradable | 0.7802 |
| Acute Oral Toxicity | III | 0.5438 |
| Carcinogenicity (Three-class) | Non-required | 0.5937 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7912 | LogS |
| Caco-2 Permeability | 1.4524 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4477 | LD50, mol/kg |
| Fish Toxicity | 1.2520 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0546 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 4,5-disubstituted thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only. |
From ClassyFire