3-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione , CAS No.302552-58-5

CAS: 302552-58-5 Cat. No.: E965669 Peso molecular: 384.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC2=C(C=C1)N=C(S2)SC3CC(=O)N(C3=O)C4=CC=CC=C4
• IUPAC Name: 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
• InChIKey: IWOLKRZZEWNHDI-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O3S2/c1-2-24-13-8-9-14-15(10-13)25-19(20-14)26-16-11-17(22)21(18(16)23)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3
• Peso molecular: 384.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzothiazoles Alkyl aryl ethers Alkylarylthioethers Pyrrolidine-2-ones Benzene and substituted derivatives N-substituted carboxylic acid imides Thiazoles Pyrroles Dicarboximides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - 1,3-benzothiazole - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Azole - Carboxylic acid imide - Dicarboximide - Pyrrole - Heteroaromatic compound - Thiazole - Lactam - Ether - Carboxylic acid derivative - Azacycle - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 384.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 384.06 Da
• Monoisotopic Mass: 384.06 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 541.000
• 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