3-(2-fluorobenzyl)-2H-1,3-benzothiazine-2,4(3H)-dione , CAS No.338415-41-1

CAS: 338415-41-1 Cat. No.: F934983 Peso molecular: 287.31 PubChem CID: 3418935

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)CN2C(=O)C3=CC=CC=C3SC2=O)F
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-1,3-benzothiazine-2,4-dione
• InChIKey: RDCUDRCASGNAMS-UHFFFAOYSA-N
• INCHI: 1S/C15H10FNO2S/c16-12-7-3-1-5-10(12)9-17-14(18)11-6-2-4-8-13(11)20-15(17)19/h1-8H,9H2
• Isómeros SMILES: C1=CC=C(C(=C1)CN2C(=O)C3=CC=CC=C3SC2=O)F
• PubChem CID: 3418935
• Peso molecular: 287.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Fluorobenzenes Aryl fluorides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 287.310 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 287.042 Da
• Monoisotopic Mass: 287.042 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 403.000
• 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