(2E)-N,4-diphenyl-3-(pyridin-3-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 252571
• Molecular Formular: C21H17N3S
• Molecular Mass: 343.44478
• Monoisotopic Mass: 343.11431856
• SMILES: n1(/c(=N\c2ccccc2)/scc1c1ccccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cc1)/N=c\1/scc(n1Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H17N3S/c1-3-9-18(10-4-1)20-16-25-21(23-19-11-5-2-6-12-19)24(20)15-17-8-7-13-22-14-17/h1-14,16H,15H2/b23-21+
• InChIKey: SPGWDSRXEQHWPK-XTQSDGFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N,4-diphenyl-3-(pyridin-3-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (2E)-N,4-diphenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-imine
• Synonyms: N-[(2E)-4-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2(3H)-ylidene]aniline

Database IDs

• MDL Number: MFCD08444404
• PubChem SID: 164308481
• PubChem CID: 716462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.59274
• LogD (pH = 7.4): 4.605386
• Log P: 4.6055493
• Molar Refractivity: 107.1106 cm^3
• Polarizability: 40.062794 Å^3
• Polar Surface Area: 28.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 6.332

Product Information

• Purity: 95%