Benzothiazole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Benzothiazole |
| CAS number | 95-16-9 |
| COE number | 11594 |
| JECFA number | 1040 |
| Flavouring type | substances |
| FL No. | 15.016 |
| 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 | 7222 |
| IUPAC Name | 1,3-benzothiazole |
| InChI | InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H |
| InChI Key | IOJUPLGTWVMSFF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)N=CS2 |
| Molecular Formula | C7H5NS |
| Wikipedia | benzothiazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 135.184 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 105.0 |
| 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 w A A A A A A A A A F g B 8 A A A H A Q A A A A A C A i B V g S 0 w b I I E A i k A S R j R A C D 8 K B x C j h I 2 D w 4 Z J g I I K L g k Z G E I A h g g A B I y A c Q A A A A A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A = = |
| Topological Polar Surface Area | 41.1 |
| Monoisotopic Mass | 135.014 |
| Exact Mass | 135.014 |
| 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+ | 0.9795 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2- | 0.5420 |
| P-glycoprotein Substrate | Non-substrate | 0.8419 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9352 |
| Non-inhibitor | 0.9776 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8375 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5226 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8333 |
| CYP450 2D6 Substrate | Non-substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.7793 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9297 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7541 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5991 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9006 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9525 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6531 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9859 |
| Non-inhibitor | 0.9520 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9299 |
| Fish Toxicity | High FHMT | 0.8805 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8532 |
| Honey Bee Toxicity | High HBT | 0.7263 |
| Biodegradation | Not ready biodegradable | 0.8043 |
| Acute Oral Toxicity | II | 0.7611 |
| Carcinogenicity (Three-class) | Non-required | 0.5318 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6236 | LogS |
| Caco-2 Permeability | 1.4402 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5270 | LD50, mol/kg |
| Fish Toxicity | 1.1307 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4780 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
From ClassyFire