methyl 4-{[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}benzoate , CAS No.304897-00-5

CAS: 304897-00-5 Cat. No.: M1010727 Molecular Weight: 356.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)NC3=CC=CC=C3S2
• IUPAC Name: methyl 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
• InChIKey: CADVZYIHYGAPJD-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O4S/c1-24-18(23)11-6-8-12(9-7-11)19-16(21)10-15-17(22)20-13-4-2-3-5-14(13)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,22)
• Molecular Weight: 356.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Benzoyl derivatives N-arylamides Alkylarylthioethers 1,4-thiazines Methyl esters Lactams Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Benzothiazine - Anilide - Aryl thioether - Benzoyl - N-arylamide - Alkylarylthioether - Para-thiazine - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 356.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 356.083 Da
• Monoisotopic Mass: 356.083 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 519.000
• 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