Compound Identification
SMILES
OC(=O)C1=CC(=CC(=C1SC1=NC=CC=N1)[N+]([O-])=O)[N+]([O-])=O
InChIKey
InChIKey=TYIBMKHHXYPKEW-UHFFFAOYSA-N
Formula
C11H6N4O6S
Mass
322.25
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
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Level 5
Benzoic acids
- Level 6 2-pyrimidinylthiobenzoic acids
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Level 5
Benzoic acids
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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
Benzoic acids
Direct Parent
2-pyrimidinylthiobenzoic acids
Alternative Parents
Nitrobenzoic acids and derivatives Diarylthioethers O-sulfanylbenzoic acids Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Vinylogous thioesters Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-pyrimidinylthiobenzoic acid - Nitrobenzoate - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Nitrobenzene - Benzoyl - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Pyrimidine - Vinylogous thioester - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen 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