(E)-2-((4-hydroxyphenyl)(methyl)amino)-5-(2-oxoindolin-3-ylidene)thiazol-4(5H)-one , CAS No.405919-88-2

CAS: 405919-88-2 Cat. No.: E973742 Peso molecular: 351.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C1=CC=C(C=C1)O)C2=NC(=C(S2)C3=C4C=CC=CC4=NC3=O)O
• IUPAC Name: 3-[4-hydroxy-2-(4-hydroxy-N-methylanilino)-1,3-thiazol-5-yl]indol-2-one
• InChIKey: PCMBIRCHMHJHOI-UHFFFAOYSA-N
• INCHI: 1S/C18H13N3O3S/c1-21(10-6-8-11(22)9-7-10)18-20-17(24)15(25-18)14-12-4-2-3-5-13(12)19-16(14)23/h2-9,22,24H,1H3
• Peso molecular: 351.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Alkyldiarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Alkyldiarylamines
• Alternative Parents: Indoles and derivatives p-Aminophenols Aniline and substituted anilines 2,4,5-trisubstituted thiazoles 1-hydroxy-2-unsubstituted benzenoids 2-amino-1,3-thiazoles Secondary ketimines Heteroaromatic compounds N-acylimines Isothioureas Amino acids and derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyldiarylamine - Indole or derivatives - P-aminophenol - Aniline or substituted anilines - Aminophenol - 2,4,5-trisubstituted 1,3-thiazole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1,3-thiazol-2-amine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Secondary ketimine - Azole - N-acylimine - Isothiourea - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino 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: 351.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 351.068 Da
• Monoisotopic Mass: 351.068 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 692.000
• 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