N-(4-chlorophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide , CAS No.300559-64-2

CAS: 300559-64-2 Cat. No.: N989492 Molecular Weight: 400.800 EC Number: 158-438-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)CC2C(=O)NC3=C(S2)C=CC(=C3)C(F)(F)F)Cl
• IUPAC Name: N-(4-chlorophenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• InChIKey: CUQQVOCRGSFOTE-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClF3N2O2S/c18-10-2-4-11(5-3-10)22-15(24)8-14-16(25)23-12-7-9(17(19,20)21)1-6-13(12)26-14/h1-7,14H,8H2,(H,22,24)(H,23,25)
• Molecular Weight: 400.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Anilides N-arylamides Alkylarylthioethers Chlorobenzenes 1,4-thiazines Aryl chlorides Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Anilide - Aryl thioether - N-arylamide - Halobenzene - Chlorobenzene - Alkylarylthioether - Para-thiazine - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Lactam - Carboxamide group - Thioether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 400.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 400.026 Da
• Monoisotopic Mass: 400.026 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 541.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1