Compound Identification
SMILES
SC1=C(C=CC(Br)=C1)C(=O)N1CCN(CC1)C(=O)C(=O)C1=CNC2=C1C(Cl)=CC=C2
InChIKey
InChIKey=NRPQWZLAHHNZTN-UHFFFAOYSA-N
Formula
C21H17BrClN3O3S
Mass
506.8
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
4-halobenzoic acids and derivatives Benzamides Indoles Thiophenols Aryl ketones Benzoyl derivatives Bromobenzenes Aryl bromides Aryl chlorides Substituted pyrroles Piperazines Heteroaromatic compounds Vinylogous amides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Thiols Organic oxides Organobromides Organochlorides Organonitrogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
O-sulfanylbenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Indole - Indole or derivatives - Benzoyl - Thiophenol - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Substituted pyrrole - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Ketone - Organoheterocyclic compound - Arylthiol - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Carbonyl group - Organopnictogen compound - Organochloride - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic 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