Compound Identification
SMILES
CC1=CC=C(CC2=NSC(=N2)N2CCCN(CC2)C(=O)C2=CC(Br)=CC=C2)C=C1
InChIKey
InChIKey=KRLKLQJNQYZKBF-UHFFFAOYSA-N
Formula
C22H23BrN4OS
Mass
471.42
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
3-halobenzoic acids and derivatives
Alternative Parents
Benzamides Dialkylarylamines Benzoyl derivatives Toluenes Bromobenzenes 1,4-diazepanes Aryl bromides Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-halobenzoic acid or derivatives - Benzamide - Dialkylarylamine - Benzoyl - 1,4-diazepane - Toluene - Bromobenzene - Diazepane - Halobenzene - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Thiadiazole - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
External Descriptors
Not available