2-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.326883-31-2

CAS: 326883-31-2 Cat. No.: P946425 Molecular Weight: 386.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=NN=C(S2)CN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
• IUPAC Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: YLHZTHIDARYNKM-UHFFFAOYSA-N
• INCHI: 1S/C21H14N4O2S/c26-19-15-10-4-6-13-7-5-11-16(18(13)15)20(27)25(19)12-17-23-24-21(28-17)22-14-8-2-1-3-9-14/h1-11H,12H2,(H,22,24)
• Molecular Weight: 386.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Aniline and substituted anilines 2-amino-5-substituted-1,3,4-thiadiazoles N-substituted carboxylic acid imides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Aniline or substituted anilines - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Azole - Carboxylic acid imide - Heteroaromatic compound - Thiadiazole - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 386.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 386.084 Da
• Monoisotopic Mass: 386.084 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 581.000
• 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