Compound Identification
SMILES
COC1=CC=C(C=C1)N1SC(=NC(=O)C2=CC=C(Cl)C=C2)C(=N1)C(=O)N1CCCCC1
InChIKey
InChIKey=RBFPTUNQAGKEKT-UHFFFAOYSA-N
Formula
C22H21ClN4O3S
Mass
456.95
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
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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
N-acylpiperidines Methoxyanilines Phenoxy compounds 2-heteroaryl carboxamides Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-halobenzoic acid or derivatives - N-acyl-piperidine - Methoxyaniline - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Piperidine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiadiazole - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organochloride - Organohalogen 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