Compound Identification
SMILES
COC(=O)C1=CC=C(SCCC(=O)CNC2=NC(N)=NC(N)=C2[N+]([O-])=O)C=C1
InChIKey
InChIKey=WBUIUKSSHSEQPZ-UHFFFAOYSA-N
Formula
C16H18N6O5S
Mass
406.42
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
P-sulfanylbenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Methyl esters Amino acids and derivatives Ketones Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic zwitterions Primary amines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
P-sulfanylbenzoic acid or derivatives - Benzoate ester - Nitroaromatic compound - Thiophenol ether - Benzoyl - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Secondary aliphatic/aromatic amine - Imidolactam - Pyrimidine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Ketone - Organic nitro compound - C-nitro compound - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Thioether - Sulfenyl compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as p-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 4, respectively.
External Descriptors
Not available