2H-1,4-Benzothiazine-2-acetamide, 3,4-dihydro-3-oxo- - ≥98% , CAS No.99071-97-3

CAS: 99071-97-3 Cat. No.: H1018521 Molecular Weight: 222.270

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)N
• IUPAC Name: 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• InChIKey: VRKDECQJFMJECI-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2S/c11-9(13)5-8-10(14)12-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,13)(H,12,14)
• Molecular Weight: 222.270

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: Alkylarylthioethers Benzenoids 1,4-thiazines Secondary carboxylic acid amides Primary 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 - Alkylarylthioether - Para-thiazine - Benzenoid - Carboxamide group - Lactam - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Thioether - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - 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: 222.270 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.046 Da
• Monoisotopic Mass: 222.046 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 283.000
• 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