N-(2-methyl-5-nitrophenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide , CAS No.325697-69-6

CAS: 325697-69-6 Cat. No.: N959013 Molecular Weight: 357.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CC2C(=O)NC3=CC=CC=C3S2
• IUPAC Name: N-(2-methyl-5-nitrophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• InChIKey: PPBHLRAUZCZOCE-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O4S/c1-10-6-7-11(20(23)24)8-13(10)18-16(21)9-15-17(22)19-12-4-2-3-5-14(12)25-15/h2-8,15H,9H2,1H3,(H,18,21)(H,19,22)
• Molecular Weight: 357.400

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: Anilides Nitrotoluenes Nitrobenzenes N-arylamides Nitroaromatic compounds Alkylarylthioethers 1,4-thiazines Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Nitrobenzene - Nitrotoluene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Toluene - Alkylarylthioether - Para-thiazine - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Azacycle - Organic 1,3-dipolar compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic zwitterion - Carbonyl group - Organooxygen compound - Organopnictogen 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: 357.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 357.078 Da
• Monoisotopic Mass: 357.078 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 538.000
• 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