2-(4-chlorophenoxy)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide , CAS No.717893-40-8

CAS: 717893-40-8 Cat. No.: C940259 Molecular Weight: 425.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)S(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)COC3=CC=C(C=C3)Cl
• IUPAC Name: 2-(4-chlorophenoxy)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
• InChIKey: JBEHHBCTDPSITH-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClN3O4S2/c1-21(2)27(23,24)13-7-8-14-15(9-13)26-17(19-14)20-16(22)10-25-12-5-3-11(18)4-6-12/h3-9H,10H2,1-2H3,(H,19,20,22)
• Molecular Weight: 425.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Chlorobenzenes Aryl chlorides Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Thiazoles Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Heteroaromatic compound - Aminosulfonyl compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 425.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 425.027 Da
• Monoisotopic Mass: 425.027 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 620.000
• 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