3-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide , CAS No.1591163

CAS: 1591163 Cat. No.: N934357 Peso molecular: 346.320

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CCC(=O)NC3=NC=CS3
• IUPAC Name: 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
• InChIKey: DENBFZKBPIAYTP-UHFFFAOYSA-N
• INCHI: 1S/C14H10N4O5S/c19-10(16-14-15-5-7-24-14)4-6-17-12(20)8-2-1-3-9(18(22)23)11(8)13(17)21/h1-3,5,7H,4,6H2,(H,15,16,19)
• Peso molecular: 346.320

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 Nitroaromatic compounds N-arylamides Benzenoids N-substituted carboxylic acid imides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Nitroaromatic compound - N-arylamide - Carboxylic acid imide, n-substituted - Benzenoid - Azole - Carboxylic acid imide - Thiazole - Heteroaromatic compound - Carboxamide group - Organic nitro compound - Secondary carboxylic acid amide - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic zwitterion - Organic oxide - 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: 346.320 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 346.037 Da
• Monoisotopic Mass: 346.037 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 566.000
• 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