methyl 3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate , CAS No.226259-30-9

CAS: 226259-30-9 Cat. No.: M1036866 Molecular Weight: 209.27 PubChem CID: 17796647

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(C=C1)SCCN2
• IUPAC Name: methyl 3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
• InChIKey: JRZWODHWKQUXNO-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2S/c1-13-10(12)7-2-3-9-8(6-7)11-4-5-14-9/h2-3,6,11H,4-5H2,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)SCCN2
• PubChem CID: 17796647
• Molecular Weight: 209.27

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: Secondary alkylarylamines Alkylarylthioethers Benzenoids 1,4-thiazines Methyl esters Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Aryl thioether - Secondary aliphatic/aromatic amine - Alkylarylthioether - Para-thiazine - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary amine - Thioether - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Amine - 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: 209.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.051 Da
• Monoisotopic Mass: 209.051 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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