Compound Identification
SMILES
COC1=CC=C(C=C1)C1=C(C)S\C(=N\NC(=O)C2=CC=C(Br)C=C2)N1CC=C
InChIKey
InChIKey=YSHJCBNNLPRYFT-DARPEHSRSA-N
Formula
C21H20BrN3O2S
Mass
458.37
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
-
Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Thiazoles Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-halobenzoic acid or derivatives - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Heteroaromatic compound - Azole - Thiazole - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
External Descriptors
Not available