4-Methylthiazole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Methylthiazole |
| CAS number | 693-95-8 |
| COE number | 11627 |
| JECFA number | 1043 |
| Flavouring type | substances |
| FL No. | 15.035 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12748 |
| IUPAC Name | 4-methyl-1,3-thiazole |
| InChI | InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 |
| InChI Key | QMHIMXFNBOYPND-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CSC=N1 |
| Molecular Formula | C4H5NS |
| Wikipedia | 4-methylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 99.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 46.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i A 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 A Q A A A A A C A i F V g S m g R I I E A i k A Q R j R A A A 8 K B R C j g A Q B Q Y I A A A A A A g A Q 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 A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 41.1 |
| Monoisotopic Mass | 99.014 |
| Exact Mass | 99.014 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 0.9867 |
| Caco-2 Permeability | Caco2+ | 0.5260 |
| P-glycoprotein Substrate | Non-substrate | 0.8355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9339 |
| Non-inhibitor | 0.9916 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8620 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4247 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8289 |
| CYP450 2D6 Substrate | Non-substrate | 0.9066 |
| CYP450 3A4 Substrate | Non-substrate | 0.7779 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6826 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7615 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6851 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7277 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9886 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9825 |
| Non-inhibitor | 0.9640 | |
| AMES Toxicity | AMES toxic | 0.5223 |
| Carcinogens | Non-carcinogens | 0.8797 |
| Fish Toxicity | High FHMT | 0.5778 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8330 |
| Honey Bee Toxicity | High HBT | 0.6091 |
| Biodegradation | Not ready biodegradable | 0.8770 |
| Acute Oral Toxicity | III | 0.7504 |
| Carcinogenicity (Three-class) | Warning | 0.4564 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4448 | LogS |
| Caco-2 Permeability | 1.3752 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0830 | LD50, mol/kg |
| Fish Toxicity | 2.2322 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4833 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Thiazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. |
From ClassyFire