2-phenyl-3-(thiophen-2-yl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione , CAS No.1005059-95-9

CAS: 1005059-95-9 Cat. No.: P938404 Peso molecular: 300.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C(C3C(O2)C(=O)NC3=O)C4=CC=CS4
• IUPAC Name: 2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• InChIKey: LQFAKSSYIXZCSM-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O3S/c18-14-11-12(10-7-4-8-21-10)17(9-5-2-1-3-6-9)20-13(11)15(19)16-14/h1-8,11-13H,(H,16,18,19)
• Peso molecular: 300.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Isoxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Isoxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylisoxazolidines
• Alternative Parents: 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Pyrrolidine-2-ones Benzene and substituted derivatives Thiophenes N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Lactams Oxacyclic compounds N-organohydroxylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylisoxazolidine - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Pyrrolidine - Thiophene - Heteroaromatic compound - Lactam - Carboxylic acid derivative - N-organohydroxylamine - Azacycle - Oxacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylisoxazolidines. These are heterocyclic compounds containing an isoxazolidine conjugated by a phenyl group.
• 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: 300.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 300.057 Da
• Monoisotopic Mass: 300.057 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1