1,5-Benzothiazepin-4(5H)-one, 2-(2-furanyl)-2,3-dihydro- , CAS No.89813-88-7

CAS: 89813-88-7 Cat. No.: B1286807 Peso molecular: 245.3

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(SC2=CC=CC=C2NC1=O)C3=CC=CO3
• IUPAC Name: 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• InChIKey: MNZVCRXTLKYQGL-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO2S/c15-13-8-12(10-5-3-7-16-10)17-11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15)
• Peso molecular: 245.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Alkylarylthioethers Benzenoids Heteroaromatic compounds Furans Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Aryl thioether - Alkylarylthioether - Benzenoid - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Oxacycle - Azacycle - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
• 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: 245.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 245.051 Da
• Monoisotopic Mass: 245.051 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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