3-Imidazo[2,1-b][1,3]benzothiazol-2-ylaniline , CAS No.79890-07-6

CAS: 79890-07-6 Cat. No.: I1066149 Peso molecular: 265.34 PubChem CID: 2763970

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N3C=C(N=C3S2)C4=CC(=CC=C4)N
• IUPAC Name: 3-imidazo[2,1-b][1,3]benzothiazol-2-ylaniline
• InChIKey: TXJSVMSRHVFBIG-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3S/c16-11-5-3-4-10(8-11)12-9-18-13-6-1-2-7-14(13)19-15(18)17-12/h1-9H,16H2
• Isómeros SMILES: C1=CC=C2C(=C1)N3C=C(N=C3S2)C4=CC(=CC=C4)N
• PubChem CID: 2763970
• Peso molecular: 265.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzothiazoles Aniline and substituted anilines N-substituted imidazoles Thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - 1,3-benzothiazole - Aniline or substituted anilines - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Thiazole - Azacycle - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

• Punto de fusión (°C): 169-171°
• Peso molecular: 265.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 265.067 Da
• Monoisotopic Mass: 265.067 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337.000
• 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