ethyl 2-({[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}amino)benzoate , CAS No.308300-10-9

CAS: 308300-10-9 Cat. No.: E937280 Peso molecular: 438.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=CC=C1NC(=O)CC2C(=O)NC3=C(S2)C=CC(=C3)C(F)(F)F
• IUPAC Name: ethyl 2-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
• InChIKey: ZHFVLXXINALMEI-UHFFFAOYSA-N
• INCHI: 1S/C20H17F3N2O4S/c1-2-29-19(28)12-5-3-4-6-13(12)24-17(26)10-16-18(27)25-14-9-11(20(21,22)23)7-8-15(14)30-16/h3-9,16H,2,10H2,1H3,(H,24,26)(H,25,27)
• Peso molecular: 438.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acid esters Benzothiazines Anilides N-arylamides Benzoyl derivatives Alkylarylthioethers 1,4-thiazines Vinylogous amides Secondary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Alkyl fluorides Organic oxides Organofluorides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Benzothiazine - Anilide - Aryl thioether - Benzoyl - N-arylamide - Alkylarylthioether - Para-thiazine - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Thioether - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Propiedades químicas y físicas

• Peso molecular: 438.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 438.086 Da
• Monoisotopic Mass: 438.086 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 660.000
• 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