ethyl 4-hydroxy-2H-1，2-benzothiazine-3-carboxylate 1，1-dioxide - ≥95% , CAS No.24683-21-4

CAS: 24683-21-4 Cat. No.: E733843 Molecular Weight: 269.27 EC Number: 607-417-2 PubChem CID: 54678723

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=CC=CC=C2S(=O)(=O)N1)O
• IUPAC Name: ethyl 4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxylate
• InChIKey: KHQMRIBGVBXDMI-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO5S/c1-2-17-11(14)9-10(13)7-5-3-4-6-8(7)18(15,16)12-9/h3-6,12-13H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=CC=CC=C2S(=O)(=O)N1)O
• PubChem CID: 54678723
• Molecular Weight: 269.27

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: Alpha amino acids and derivatives Organosulfonamides Benzenoids 1,2-thiazines Vinylogous acids Enoate esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzothiazine - Ortho-thiazine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 269.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 269.036 Da
• Monoisotopic Mass: 269.036 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1