4-benzyl-5-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 257953
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: c1(nc(sc1c1ccccc1)N)Cc1ccccc1
• Canonical SMILES: Nc1sc(c(n1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N2S/c17-16-18-14(11-12-7-3-1-4-8-12)15(19-16)13-9-5-2-6-10-13/h1-10H,11H2,(H2,17,18)
• InChIKey: ICFAOMSCRJEMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-benzyl-5-phenyl-1,3-thiazol-2-amine
• Synonyms: 4-benzyl-5-phenyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11505581
• PubChem SID: 164313863
• PubChem CID: 17860310

CALCULATED PROPERTIES

• Acid pKa: 17.169626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.052857
• LogD (pH = 7.4): 4.0964174
• Log P: 4.097004
• Molar Refractivity: 79.6738 cm^3
• Polarizability: 31.58919 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.043

Product Information

• Purity: 95%