N-[6-(methylsulfonyl)benzothiazol-2-yl]-3-phenylpropanamide , CAS No.349537-45-7

CAS: 349537-45-7 Cat. No.: N1001029 Peso molecular: 360.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CCC3=CC=CC=C3
• IUPAC Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
• InChIKey: XEULMEDBMGLJNB-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O3S2/c1-24(21,22)13-8-9-14-15(11-13)23-17(18-14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)
• Peso molecular: 360.500

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: N-arylamides Fatty amides Benzene and substituted derivatives Thiazoles Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - N-arylamide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Sulfonyl - Sulfone - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - 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: 360.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 360.06 Da
• Monoisotopic Mass: 360.06 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 541.000
• 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