N-(3-chloro-4-fluorophenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide , CAS No.500107-05-1

CAS: 500107-05-1 Cat. No.: N975648 Molecular Weight: 350.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NC3=CC(=C(C=C3)F)Cl
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• InChIKey: DWNKBSWHKSWUQJ-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClFN2O2S/c17-10-7-9(5-6-11(10)18)19-15(21)8-14-16(22)20-12-3-1-2-4-13(12)23-14/h1-7,14H,8H2,(H,19,21)(H,20,22)
• Molecular Weight: 350.800

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 Fluorobenzenes 1,4-thiazines Aryl chlorides Aryl fluorides Secondary carboxylic acid amides Lactams Azacyclic compounds Organochlorides Organofluorides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Anilide - Aryl thioether - N-arylamide - Alkylarylthioether - Chlorobenzene - Fluorobenzene - Halobenzene - Para-thiazine - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Thioether - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organofluoride - Organonitrogen 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: 350.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 350.029 Da
• Monoisotopic Mass: 350.029 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 467.000
• 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