Structure Information
Structure

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

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Taxonomic Classification

Taxonomy Tree

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

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

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