N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide , CAS No.431985-56-7

CAS: 431985-56-7 Cat. No.: N958368 Molecular Weight: 438.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCOC1=CC=CC=C1NC(=O)CC2C(=O)NC3=C(S2)C=CC(=C3)C(F)(F)F
• IUPAC Name: N-(2-butoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• InChIKey: METUHVZBHMZGJE-UHFFFAOYSA-N
• INCHI: 1S/C21H21F3N2O3S/c1-2-3-10-29-16-7-5-4-6-14(16)25-19(27)12-18-20(28)26-15-11-13(21(22,23)24)8-9-17(15)30-18/h4-9,11,18H,2-3,10,12H2,1H3,(H,25,27)(H,26,28)
• Molecular Weight: 438.500

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 Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Alkylarylthioethers 1,4-thiazines Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Anilide - Phenol ether - Phenoxy compound - Aryl thioether - N-arylamide - Alkyl aryl ether - Alkylarylthioether - Para-thiazine - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Lactam - Carboxamide group - Ether - Thioether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen 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: 438.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 438.122 Da
• Monoisotopic Mass: 438.122 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 605.000
• 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