Compound Identification
SMILES
CCOC1=CC=C(CC2=NN(CNNC(=O)C3=CC(Br)=CC=C3)C(=S)O2)C=C1
InChIKey
InChIKey=XTASOMVTWOIHKT-UHFFFAOYSA-N
Formula
C19H19BrN4O3S
Mass
463.35
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
Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides 1,3,4-oxadiazoles Heteroaromatic compounds Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organosulfur compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - 1,3,4-oxadiazole - Heteroaromatic compound - Azole - Oxadiazole - Carboxylic acid hydrazide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen 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