Compound Identification
SMILES
COC1=CC=C(C=C1)C1CC(=NN1C(=O)CSC1=NN=C(CNC(=O)C2=CC(F)=CC=C2)N1CC1=CC=CC=C1)C1=CC=CS1
InChIKey
InChIKey=ZMQTWFQAGWYSTP-UHFFFAOYSA-N
Formula
C33H29FN6O3S2
Mass
640.75
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
Halobenzoic acids and derivatives
Direct Parent
3-halobenzoic acids and derivatives
Alternative Parents
Benzamides Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Fluorobenzenes Alkylarylthioethers Aryl fluorides Heteroaromatic compounds Triazoles Pyrazolines Thiophenes Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-halobenzoic acid or derivatives - Benzamide - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Alkyl aryl ether - Halobenzene - Fluorobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Thiophene - Heteroaromatic compound - Pyrazoline - 1,2,4-triazole - Azole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Thioether - Ether - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
External Descriptors
Not available