2-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1H-isoindole-1,3(2H)-dione , CAS No.339018-42-7

CAS: 339018-42-7 Cat. No.: C1337068 Peso molecular: 294.72 PubChem CID: 2764280

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C2=O)OCC3=CN=C(S3)Cl
• IUPAC Name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]isoindole-1,3-dione
• InChIKey: XZFMVSWFWKULKO-UHFFFAOYSA-N
• INCHI: 1S/C12H7ClN2O3S/c13-12-14-5-7(19-12)6-18-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)OCC3=CN=C(S3)Cl
• PubChem CID: 2764280
• Peso molecular: 294.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles 2,5-disubstituted thiazoles Benzenoids Aryl chlorides Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - 2,5-disubstituted 1,3-thiazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 294.710 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 293.987 Da
• Monoisotopic Mass: 293.987 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 371.000
• 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