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N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide , CAS No.314767-39-0
Basic Description
Synonyms
N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide | BDBM50398643 | STK049952 | AKOS000487769 | PD119572 | EU-0018482 | AG-205/12367005 | N-(13-BENZOTHIAZOL-2-YL)-3-(TRICHLOROMETHYL)BENZAMIDE
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzamides Benzoyl derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Benzoyl - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organohalogen compound - Alkyl halide - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide
INCHI
InChI=1S/C15H9Cl3N2OS/c16-15(17,18)10-5-3-4-9(8-10)13(21)20-14-19-11-6-1-2-7-12(11)22-14/h1-8H,(H,19,20,21)
InChIKey
OLIGEWIXHNVIFO-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)C(Cl)(Cl)Cl
Isomeric SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)C(Cl)(Cl)Cl
Molecular Weight
371.7
Reaxy-Rn
23091865
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23091865&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
371.700 g/mol
XLogP3
5.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
369.95 Da
Monoisotopic Mass
369.95 Da
Topological Polar Surface Area
70.200 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
418.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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