Compound Identification
SMILES
CC1=CSC(SC2=C(C=C(C=C2)[N+]([O-])=O)C(=O)OCC(=O)NCCN2C(=O)CSC2=O)=N1
InChIKey
InChIKey=KDCTYDXVFCNJMT-UHFFFAOYSA-N
Formula
C18H16N4O7S3
Mass
496.53
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
Not available
Direct Parent
Nitrobenzoic acids and derivatives
Alternative Parents
Diarylthioethers Benzoic acid esters O-sulfanylbenzoic acids and derivatives Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Thiazolidinediones 2,4-disubstituted thiazoles Vinylogous thioesters Dicarboximides Heteroaromatic compounds Thiocarbamic acid derivatives Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds Carbonyl compounds Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitrobenzoate - Diarylthioether - Benzoate ester - O-sulfanylbenzoic acid or derivatives - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - 2,4-disubstituted 1,3-thiazole - Thiazolidinedione - Vinylogous thioester - Azole - Dicarboximide - Heteroaromatic compound - Thiazole - Thiazolidine - Carboxamide group - Carboxylic acid ester - C-nitro compound - Thiocarbamic acid derivative - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboxylic acid derivative - Organoheterocyclic compound - Thioether - Azacycle - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic zwitterion - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
External Descriptors
Not available