4,5-Dimethyl-2-ethyl-3-thiazoline
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4,5-Dimethyl-2-ethyl-3-thiazoline |
| CAS number | 76788-46-0 |
| JECFA number | 1058 |
| Flavouring type | substances |
| FL No. | 15.030 |
| 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 | 5362584 |
| IUPAC Name | 2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3 |
| InChI Key | CSACPVARWHDAET-UHFFFAOYSA-N |
| Canonical SMILES | CCC1N=C(C(S1)C)C |
| Molecular Formula | C7H13NS |
| Wikipedia | 2-ethyl-4,5-dimethyl-3-thiazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 131.0 |
| 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 w 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 | 143.077 |
| Exact Mass | 143.077 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9666 |
| Human Intestinal Absorption | HIA+ | 0.9016 |
| Caco-2 Permeability | Caco2+ | 0.5161 |
| P-glycoprotein Substrate | Non-substrate | 0.7750 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6934 |
| Non-inhibitor | 0.9508 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7339 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5986 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8225 |
| CYP450 2D6 Substrate | Non-substrate | 0.7876 |
| CYP450 3A4 Substrate | Non-substrate | 0.6328 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5893 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6960 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7195 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9307 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6206 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9841 |
| Non-inhibitor | 0.9377 | |
| AMES Toxicity | Non AMES toxic | 0.6490 |
| Carcinogens | Non-carcinogens | 0.7122 |
| Fish Toxicity | Low FHMT | 0.6457 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8914 |
| Honey Bee Toxicity | High HBT | 0.6536 |
| Biodegradation | Not ready biodegradable | 0.9883 |
| Acute Oral Toxicity | III | 0.5090 |
| Carcinogenicity (Three-class) | Non-required | 0.4684 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1901 | LogS |
| Caco-2 Permeability | 1.1637 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6541 | LD50, mol/kg |
| Fish Toxicity | 1.8643 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6512 | 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