N-carbamoyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide , CAS No.402472-31-5

CAS: 402472-31-5 Cat. No.: N968049 Molecular Weight: 265.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NC(=O)N
• IUPAC Name: N-carbamoyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• InChIKey: NNVZBOHALKWGFI-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O3S/c12-11(17)14-9(15)5-8-10(16)13-6-3-1-2-4-7(6)18-8/h1-4,8H,5H2,(H,13,16)(H3,12,14,15,17)
• Molecular Weight: 265.290

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: N-acyl ureas Alkylarylthioethers Benzenoids 1,4-thiazines Dicarboximides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Aryl thioether - N-acyl urea - Ureide - Alkylarylthioether - Para-thiazine - Benzenoid - Dicarboximide - Carboxamide group - Lactam - Carbonic acid derivative - Secondary carboxylic acid amide - Urea - Carboxylic acid derivative - Thioether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - 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: 265.290 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 265.052 Da
• Monoisotopic Mass: 265.052 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 375.000
• 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