Compound Identification
SMILES
OC(=O)C1=C(SC2=NC3=C(C=C(Cl)C=C3)C(=O)N2C2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O
InChIKey
InChIKey=MMFRNSZCHVICGH-UHFFFAOYSA-N
Formula
C21H12ClN3O5S
Mass
453.85
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 Quinazolines O-sulfanylbenzoic acids Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Benzoyl derivatives Pyrimidones Vinylogous thioesters Aryl chlorides Heteroaromatic compounds Lactams Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-pyrimidinylthiobenzoic acid - Nitrobenzoate - Diarylthioether - Diazanaphthalene - Quinazoline - O-sulfanylbenzoic acid or derivatives - O-sulfanylbenzoic acid - Nitrobenzene - Thiophenol ether - Aryl thioether - Nitroaromatic compound - Benzoyl - Pyrimidone - Vinylogous thioester - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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