2,4-DIMETHYL-5-VINYLTHIAZOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2,4-DIMETHYL-5-VINYLTHIAZOLE |
| CAS number: | 65505-18-2 |
| COE number: | 2237 |
| JECFA number: | 1039 |
| FEMA number: | 3145 |
| 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.10/62 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362563 |
| IUPAC Name | 5-ethenyl-2,4-dimethyl-1,3-thiazole |
| InChI | InChI=1S/C7H9NS/c1-4-7-5(2)8-6(3)9-7/h4H,1H2,2-3H3 |
| InChI Key | MLBCDQHOBLVBQD-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC(=N1)C)C=C |
| Molecular Formula | C7H9NS |
| Wikipedia | 2,4-dimethyl-5-vinylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 139.216 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 B V g A C g R I I E A i k A S R i R A A C 8 K B h C D g I m B Q w Q A g I A A B g A A A E A A A A g A D g 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 A A A = = |
| Topological Polar Surface Area | 41.1 |
| Monoisotopic Mass | 139.046 |
| Exact Mass | 139.046 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9886 |
| Human Intestinal Absorption | HIA+ | 0.9770 |
| Caco-2 Permeability | Caco2+ | 0.5710 |
| P-glycoprotein Substrate | Non-substrate | 0.8099 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7727 |
| Non-inhibitor | 0.9896 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8711 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3593 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8105 |
| CYP450 2D6 Substrate | Non-substrate | 0.8861 |
| CYP450 3A4 Substrate | Non-substrate | 0.7027 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8354 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5207 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7236 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8699 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9458 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7785 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9891 |
| Non-inhibitor | 0.9506 | |
| AMES Toxicity | AMES toxic | 0.5275 |
| Carcinogens | Non-carcinogens | 0.8651 |
| Fish Toxicity | High FHMT | 0.9766 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8940 |
| Honey Bee Toxicity | High HBT | 0.6495 |
| Biodegradation | Not ready biodegradable | 0.9306 |
| Acute Oral Toxicity | III | 0.8319 |
| Carcinogenicity (Three-class) | Non-required | 0.4123 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6122 | LogS |
| Caco-2 Permeability | 1.6387 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2993 | LD50, mol/kg |
| Fish Toxicity | 1.1009 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4321 | 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 | 2,4,5-trisubstituted 1,3-thiazole - Heteroaromatic compound - 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 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
From ClassyFire