Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CN2C=CC(=N2)C3=CN=C(S3)C4=CC=CC=C4
• IUPAC Name: 5-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-phenyl-1,3-thiazole
• InChIKey: SMZNGPNGQZVFPT-UHFFFAOYSA-N
• INCHI: 1S/C20H17N3S/c1-15-7-9-16(10-8-15)14-23-12-11-18(22-23)19-13-21-20(24-19)17-5-3-2-4-6-17/h2-13H,14H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CN2C=CC(=N2)C3=CN=C(S3)C4=CC=CC=C4
• PubChem CID: 1476741
• Molecular Weight: 331.44

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: 2,5-disubstituted thiazoles
• Alternative Parents: Toluenes Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - 2,5-disubstituted 1,3-thiazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only.
• 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: 331.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 331.114 Da
• Monoisotopic Mass: 331.114 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 390.000
• 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