Compound Identification
SMILES
FC1=CC=CC(C(=O)N2CCN(CC3=NC(NC4=NC=C(Br)S4)=CC=C3)CC2)=C1F
InChIKey
InChIKey=BQGFWDVQZWHPFU-UHFFFAOYSA-N
Formula
C20H18BrF2N5OS
Mass
494.36
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
2-halobenzoic acids and derivatives 6-substituted-2-pyridinylmethylamines Benzamides Benzoyl derivatives 2,5-disubstituted thiazoles Aminopyridines and derivatives Aralkylamines Fluorobenzenes N-alkylpiperazines Imidolactams Aryl fluorides Aryl bromides 2-amino-1,3-thiazoles Heteroaromatic compounds Tertiary carboxylic acid amides Vinylogous halides Trialkylamines Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organooxygen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 6-substituted-2-pyridinylmethylamine - Benzamide - Benzoyl - 2-pyridylmethylamine - 2,5-disubstituted 1,3-thiazole - Aminopyridine - N-alkylpiperazine - Fluorobenzene - Aralkylamine - Halobenzene - Imidolactam - Pyridine - Piperazine - 1,4-diazinane - Aryl bromide - 1,3-thiazol-2-amine - Aryl halide - Aryl fluoride - Tertiary carboxylic acid amide - Thiazole - Vinylogous halide - Azole - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organobromide - Organofluoride - 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