3-(Benzothiazol-2-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-pyrrolidine-2,5-dione , CAS No.351468-51-4

CAS: 351468-51-4 Cat. No.: B1263716 Molecular Weight: 368.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N2C(=O)CC(C2=O)SC3=NC4=CC=CC=C4S3)C
• IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
• InChIKey: LQHDKSCEXXLGLY-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O2S2/c1-11-7-8-13(9-12(11)2)21-17(22)10-16(18(21)23)25-19-20-14-5-3-4-6-15(14)24-19/h3-9,16H,10H2,1-2H3
• Molecular Weight: 368.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Benzothiazoles o-Xylenes Alkylarylthioethers Pyrrolidine-2-ones N-substituted carboxylic acid imides Thiazoles Dicarboximides Heteroaromatic compounds Pyrroles Lactams Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - 1,3-benzothiazole - Aryl thioether - O-xylene - Xylene - Alkylarylthioether - Pyrrolidone - Monocyclic benzene moiety - 2-pyrrolidone - Benzenoid - Carboxylic acid imide, n-substituted - Heteroaromatic compound - Dicarboximide - Pyrrole - Thiazole - Carboxylic acid imide - Azole - Lactam - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 368.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 368.065 Da
• Monoisotopic Mass: 368.065 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 544.000
• 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