Compound Identification
SMILES
COC(=O)C1=CC(=CC(NC=C(C#N)C2=NC(=CS2)C2=CC3=CC=CC=C3OC2=O)=C1)C(=O)OC
InChIKey
InChIKey=XMTHXDBKLTVZQZ-UHFFFAOYSA-N
Formula
C25H17N3O6S
Mass
487.49
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 Coumarins and derivatives 1-benzopyrans Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Benzoyl derivatives Pyranones and derivatives 2,4-disubstituted thiazoles Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Amino acids and derivatives Lactones Secondary amines Oxacyclic compounds Azacyclic compounds Nitriles Enamines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Meta-phthalic acid ester - Meta_phthalic_acid - Coumarin - 1-benzopyran - Aminobenzoic acid or derivatives - Benzopyran - Benzoate ester - Benzoyl - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Pyranone - Dicarboxylic acid or derivatives - Pyran - Methyl ester - Thiazole - Heteroaromatic compound - Azole - Carboxylic acid ester - Lactone - Amino acid or derivatives - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Secondary amine - Enamine - Carbonitrile - Nitrile - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Cyanide - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic 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