Compound Identification
SMILES
CC1CCC(CC1)NC(=O)COC(=O)C1=CC=CC=C1SCC1=CSC(C)=N1
InChIKey
InChIKey=CMPXROUMTCSWDH-UHFFFAOYSA-N
Formula
C21H26N2O3S2
Mass
418.57
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Sulfanylbenzoic acids and derivatives
Direct Parent
O-sulfanylbenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Thiophenol ethers Benzoyl derivatives Alkylarylthioethers 2,4-disubstituted thiazoles Vinylogous thioesters Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzoate ester - O-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Vinylogous thioester - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
External Descriptors
Not available