(5Z)-2-(4-hydroxyanilino)-5-(2-oxo-1H-indol-3-ylidene)-1,3-thiazol-4-one , CAS No.727850

CAS: 727850 Cat. No.: Z1251400 Peso molecular: 337.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=O)N=C2C=C1)C3=C(N=C(S3)NC4=CC=C(C=C4)O)O
• IUPAC Name: 3-[4-hydroxy-2-(4-hydroxyanilino)-1,3-thiazol-5-yl]indol-2-one
• InChIKey: ZQVMAIVULCBGLQ-UHFFFAOYSA-N
• INCHI: 1S/C17H11N3O3S/c21-10-7-5-9(6-8-10)18-17-20-16(23)14(24-17)13-11-3-1-2-4-12(11)19-15(13)22/h1-8,21,23H,(H,18,20)
• Peso molecular: 337.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: p-Aminophenols Aniline and substituted anilines 2,4,5-trisubstituted thiazoles 1-hydroxy-2-unsubstituted benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds N-acylimines Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 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 - Azole - N-acylimine - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 337.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 337.052 Da
• Monoisotopic Mass: 337.052 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 662.000
• 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