N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylene]aniline , CAS No.241132-37-6

CAS: 241132-37-6 Cat. No.: N975268 Peso molecular: 261.73 PubChem CID: 2764756

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N=CC2=C(N=C3N2C=CS3)Cl
• IUPAC Name: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-phenylmethanimine
• InChIKey: CSBYORUDPIZQTG-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClN3S/c13-11-10(16-6-7-17-12(16)15-11)8-14-9-4-2-1-3-5-9/h1-8H
• Isómeros SMILES: C1=CC=C(C=C1)N=CC2=C(N=C3N2C=CS3)Cl
• PubChem CID: 2764756
• Peso molecular: 261.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: N-substituted imidazoles Benzene and substituted derivatives Thiazoles Heteroaromatic compounds Shiff bases Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl chloride - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Thiazole - Shiff base - Organic 1,3-dipolar compound - Aldimine - Organoheterocyclic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Imine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional 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: 261.730 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 261.013 Da
• Monoisotopic Mass: 261.013 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 293.000
• 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