2-(4-oxo-2-thioxo-1,3-thiazolan-3-yl)-1H-isoindole-1,3(2H)-dione , CAS No.182558-48-1

CAS: 182558-48-1 Cat. No.: O1032454 Molecular Weight: 278.31 PubChem CID: 1376706

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=S)S1)N2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)isoindole-1,3-dione
• InChIKey: GCRBSSLNOAXKCJ-UHFFFAOYSA-N
• INCHI: 1S/C11H6N2O3S2/c14-8-5-18-11(17)12(8)13-9(15)6-3-1-2-4-7(6)10(13)16/h1-4H,5H2
• Isomeric SMILES: C1C(=O)N(C(=S)S1)N2C(=O)C3=CC=CC=C3C2=O
• PubChem CID: 1376706
• Molecular Weight: 278.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Thiazolidinethiones Benzenoids Carboxylic acid hydrazides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Thiazolidinethione - Benzenoid - Thiazolidine - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 278.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 277.982 Da
• Monoisotopic Mass: 277.982 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 441.000
• 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