N-(6-Methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide , CAS No.300569-51-1

CAS: 300569-51-1 Cat. No.: N958275 Peso molecular: 313.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
• InChIKey: XRKIUCQKQITOLK-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O3S/c1-9-2-7-12-13(8-9)22-15(16-12)17-14(19)10-3-5-11(6-4-10)18(20)21/h2-8H,1H3,(H,16,17,19)
• Peso molecular: 313.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-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: 313.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 313.052 Da
• Monoisotopic Mass: 313.052 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 434.000
• 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