Compound Identification
SMILES
COC1=C(C=CC=N1)C1SC(=NN1C(=O)C1=C(F)C=C(F)C=C1F)C1=CN=C(C)C=C1
InChIKey
InChIKey=VXCDYUNHNTTYHG-UHFFFAOYSA-N
Formula
C21H15F3N4O2S
Mass
444.43
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
2-halobenzoic acids and derivatives Benzoyl derivatives Methylpyridines Fluorobenzenes Alkyl aryl ethers Aryl fluorides Vinylogous halides Thiadiazolines Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Alkyl aryl ether - Methylpyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous halide - Thiadiazoline - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - 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