Compound Identification
SMILES
COC1=CC(OC)=NC(SC2=CC=CC(=C2C(O)=O)[N+]([O-])=O)=N1
InChIKey
InChIKey=KPDIMNDFNNAMSO-UHFFFAOYSA-N
Formula
C13H11N3O6S
Mass
337.31
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Benzoic acids and derivatives
-
Level 5
Benzoic acids
- Level 6 2-pyrimidinylthiobenzoic acids
-
Level 5
Benzoic acids
-
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
Benzoic acids
Direct Parent
2-pyrimidinylthiobenzoic acids
Alternative Parents
Nitrobenzoic acids and derivatives Diarylthioethers O-sulfanylbenzoic acids Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Vinylogous thioesters Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Sulfenyl compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-pyrimidinylthiobenzoic acid - Nitrobenzoate - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Alkyl aryl ether - Vinylogous thioester - Pyrimidine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2-pyrimidinylthiobenzoic acids. These are benzoic acids that carry a 2-thiopyrimidine at the 2-position of the benzene ring.
External Descriptors
Not available