N-(3-nitrophenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide , CAS No.353261-57-1

CAS: 353261-57-1 Cat. No.: N968015 Peso molecular: 343.400

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)NC3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: N-(3-nitrophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• InChIKey: IPKLKLKYTLZZNQ-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O4S/c20-15(17-10-4-3-5-11(8-10)19(22)23)9-14-16(21)18-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2,(H,17,20)(H,18,21)
• Peso molecular: 343.400

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: Anilides Nitrobenzenes Nitroaromatic compounds N-arylamides Alkylarylthioethers 1,4-thiazines Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Anilide - Nitrobenzene - Aryl thioether - Nitroaromatic compound - N-arylamide - Alkylarylthioether - Para-thiazine - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Thioether - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic zwitterion - 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: 343.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 343.063 Da
• Monoisotopic Mass: 343.063 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 510.000
• 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