Compound Identification
SMILES
ClC1=NC=C(COC(=O)C2=CC=CC=C2SCC2=CC=C(C=C2)C#N)C=C1
InChIKey
InChIKey=PRBGYUZSAYPBHD-UHFFFAOYSA-N
Formula
C21H15ClN2O2S
Mass
394.87
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Sulfanylbenzoic acids and derivatives
Direct Parent
O-sulfanylbenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Thiophenol ethers Benzonitriles Benzoyl derivatives 2-halopyridines Alkylarylthioethers Vinylogous thioesters Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Nitriles Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzoate ester - O-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzonitrile - Benzoyl - Thiophenol ether - 2-halopyridine - Alkylarylthioether - Aryl chloride - Aryl halide - Pyridine - Vinylogous thioester - Heteroaromatic compound - Carboxylic acid ester - Sulfenyl compound - Azacycle - Thioether - Organoheterocyclic compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxide - Organonitrogen compound - Organooxygen compound - Cyanide - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
External Descriptors
Not available