N-(4-fluorophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide , CAS No.325854-82-8

CAS: 325854-82-8 Cat. No.: N937288 Molecular Weight: 384.300 EC Number: 158-456-2

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)F
• IUPAC Name: N-(4-fluorophenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• InChIKey: AEGAQTVYWALGOU-UHFFFAOYSA-N
• INCHI: 1S/C17H12F4N2O2S/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: 384.300

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 Fluorobenzenes Alkylarylthioethers Aryl fluorides 1,4-thiazines Secondary carboxylic acid amides Lactams Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Anilide - Aryl thioether - N-arylamide - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Para-thiazine - Benzenoid - Secondary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Thioether - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Alkyl halide - Organofluoride - Organonitrogen compound - Organooxygen compound - 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: 384.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 384.056 Da
• Monoisotopic Mass: 384.056 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 537.000
• 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