Compound Identification
SMILES
CC(=O)N(C1=NC(COC(=O)C2=CC(=C(N)C=C2)[N+]([O-])=O)=CS1)C1=CC(C)=C(C)C=C1
InChIKey
InChIKey=XYZLVSWRWGEHEU-UHFFFAOYSA-N
Formula
C21H20N4O5S
Mass
440.47
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
Benzoic acid esters Acetanilides Aminobenzoic acids and derivatives Nitrobenzenes o-Xylenes Benzoyl derivatives Aniline and substituted anilines Nitroaromatic compounds 2,4-disubstituted thiazoles Tertiary carboxylic acid amides Acetamides Heteroaromatic compounds Tertiary amines Carboxylic acid esters Amino acids and derivatives Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Primary amines
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitrobenzoate - Aminobenzoic acid or derivatives - Acetanilide - Benzoate ester - Nitrobenzene - Anilide - Nitroaromatic compound - O-xylene - Xylene - Benzoyl - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Acetamide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organic oxygen compound - Organic salt - Organic zwitterion - 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