N-(4-chlorobenzyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide , CAS No.860611-82-1

CAS: 860611-82-1 Cat. No.: N934559 Peso molecular: 346.84 PubChem CID: 2766178

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NCC3=CC=C(C=C3)Cl
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• InChIKey: UWYIUMRWKPCWQL-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClN2O2S/c18-12-7-5-11(6-8-12)10-19-16(21)9-15-17(22)20-13-3-1-2-4-14(13)23-15/h1-8,15H,9-10H2,(H,19,21)(H,20,22)
• Isómeros SMILES: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NCC3=CC=C(C=C3)Cl
• PubChem CID: 2766178
• Peso molecular: 346.84

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: Chlorobenzenes Alkylarylthioethers Aryl chlorides 1,4-thiazines Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Aryl thioether - Alkylarylthioether - Chlorobenzene - Halobenzene - Para-thiazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 346.800 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 346.054 Da
• Monoisotopic Mass: 346.054 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 440.000
• 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