Compound Identification
SMILES
COC(=O)C1=CC=C(CN2CCC3=C(C2)SC(NC(=O)C2=C(Cl)C=CC(OCCN=C(N)N)=C2)=C3C#N)C=C1
InChIKey
InChIKey=JTMOZEQIFAPMDC-UHFFFAOYSA-N
Formula
C27H27ClN6O4S
Mass
567.06
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
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Subclass
Benzoic acids and derivatives
- Level 5 Benzoic acid esters
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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
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
2-halobenzoic acids and derivatives Benzamides Thienopyridines Benzoyl derivatives Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines Aralkylamines Chlorobenzenes Alkyl aryl ethers Aryl chlorides Thiophenes Methyl esters Heteroaromatic compounds Vinylogous halides Amino acids and derivatives Secondary carboxylic acid amides Guanidines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Nitriles Azacyclic compounds Carboximidamides Hydrocarbon derivatives Organochlorides Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Thienopyridine - Phenoxy compound - Benzoyl - Phenol ether - Benzylamine - Phenylmethylamine - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Methyl ester - Thiophene - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Guanidine - Tertiary aliphatic amine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidamide - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Cyanide - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organic nitrogen compound - Amine - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
External Descriptors
Not available