4-(4-phenylphenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 233496
• Molecular Formular: C18H16N2S
• Molecular Mass: 292.39804
• Monoisotopic Mass: 292.10341952
• SMILES: n1c(scc1c1ccc(cc1)c1ccccc1)NCC=C
• Canonical SMILES: C=CCNc1scc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H16N2S/c1-2-12-19-18-20-17(13-21-18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13H,1,12H2,(H,19,20)
• InChIKey: HLKDGFYLKAKXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylphenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-phenylphenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• Synonyms: N-allyl-4-(1,1'-biphenyl-4-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD04606911
• PubChem SID: 164289406
• PubChem CID: 2442143

CALCULATED PROPERTIES

• Acid pKa: 15.061129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.199475
• LogD (pH = 7.4): 5.200603
• Log P: 5.200618
• Molar Refractivity: 89.9966 cm^3
• Polarizability: 36.565006 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.793

Product Information

• Purity: 95%