Compound Identification
SMILES
CCOC(=O)C1=C(NC(=S)NC(=O)C2=CC(=C(Cl)C=C2)[N+]([O-])=O)SC2=C1CCCC2
InChIKey
InChIKey=BDZQJRFDRPOHDI-UHFFFAOYSA-N
Formula
C19H18ClN3O5S2
Mass
467.94
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- 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
Halobenzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
Nitrobenzenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Thioureas Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organonitrogen compounds Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Thiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organoheterocyclic compound - Organic salt - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
External Descriptors
Not available