3-Furan-2-yl-2-(4-phenyl-thiazol-2-yl)-acrylonitrile , CAS No.277308-31-3

CAS: 277308-31-3 Cat. No.: F995320 Molecular Weight: 278.33 EC Number: 141-344-2 PubChem CID: 5338470

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CSC(=N2)C(=CC3=CC=CO3)C#N
• IUPAC Name: (E)-3-(furan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• InChIKey: SSRQBWIPDFIOQZ-UKTHLTGXSA-N
• INCHI: 1S/C16H10N2OS/c17-10-13(9-14-7-4-8-19-14)16-18-15(11-20-16)12-5-2-1-3-6-12/h1-9,11H/b13-9+
• Isomeric SMILES: C1=CC=C(C=C1)C2=CSC(=N2)/C(=C/C3=CC=CO3)/C#N
• PubChem CID: 5338470
• Molecular Weight: 278.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Furans Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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: 278.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 278.051 Da
• Monoisotopic Mass: 278.051 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 408.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1