Compound Identification
SMILES
COC(=O)C1=CC(=CC(NC=C(C#N)C2=NC(=CS2)C2=CC=C(Cl)C=C2)=C1)C(=O)OC
InChIKey
InChIKey=BLXSPGZPCJGFMD-UHFFFAOYSA-N
Formula
C22H16ClN3O4S
Mass
453.9
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Benzoic acids and derivatives
-
Level 5
Phthalic acid and derivatives
-
Level 6
Phthalate esters
- Level 7 m-Phthalate esters
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Level 6
Phthalate esters
-
Level 5
Phthalic acid and 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
Phthalic acid and derivatives - Phthalate esters
Direct Parent
m-Phthalate esters
Alternative Parents
M-phthalic acid and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Benzoyl derivatives 2,4-disubstituted thiazoles Chlorobenzenes Aryl chlorides Methyl esters Heteroaromatic compounds Nitriles Azacyclic compounds Enamines Organooxygen compounds Organochlorides Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Meta-phthalic acid ester - Meta_phthalic_acid - Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Azole - Methyl ester - Thiazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Enamine - Carbonitrile - Nitrile - Organohalogen compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organic nitrogen compound - Cyanide - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
External Descriptors
Not available