2-ETHYL-2,5-DIHYDRO-4-METHYLTHIAZOLE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 41803-21-8 |
| JECFA number: | 2114 |
| FEMA number: | 4695 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 58165301 |
| IUPAC Name | 2-ethyl-4-methyl-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C6H11NS/c1-3-6-7-5(2)4-8-6/h6H,3-4H2,1-2H3 |
| InChI Key | GKTIVNKILASSAW-UHFFFAOYSA-N |
| Canonical SMILES | CCC1N=C(CS1)C |
| Molecular Formula | C6H11NS |
| Wikipedia | (+/-)2-ethyl-2,5-dihydro-4-methylthiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 109.0 |
| 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 Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A j F Q A S C A A I A A A g g A Q A g B A A A A A B A A B A A A A A Q A A A A A A A g A A A A A A A A A A A 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 A = = |
| Topological Polar Surface Area | 37.7 |
| Monoisotopic Mass | 129.061 |
| Exact Mass | 129.061 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9805 |
| Human Intestinal Absorption | HIA+ | 0.9661 |
| Caco-2 Permeability | Caco2+ | 0.5070 |
| P-glycoprotein Substrate | Non-substrate | 0.6969 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7953 |
| Non-inhibitor | 0.9042 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6296 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6362 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8582 |
| CYP450 2D6 Substrate | Non-substrate | 0.7504 |
| CYP450 3A4 Substrate | Non-substrate | 0.6707 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5912 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7410 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6449 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5422 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9316 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6097 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9820 |
| Non-inhibitor | 0.9059 | |
| AMES Toxicity | Non AMES toxic | 0.6157 |
| Carcinogens | Non-carcinogens | 0.7669 |
| Fish Toxicity | High FHMT | 0.6693 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9777 |
| Honey Bee Toxicity | High HBT | 0.5928 |
| Biodegradation | Not ready biodegradable | 0.9658 |
| Acute Oral Toxicity | III | 0.6019 |
| Carcinogenicity (Three-class) | Non-required | 0.5663 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4214 | LogS |
| Caco-2 Permeability | 0.9671 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5118 | LD50, mol/kg |
| Fish Toxicity | 1.5284 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9666 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Thiazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound 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. |
From ClassyFire