N-(2-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232198
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1c(scc1c1ccc(cc1)C)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C17H16N2OS/c1-12-7-9-13(10-8-12)15-11-21-17(19-15)18-14-5-3-4-6-16(14)20-2/h3-11H,1-2H3,(H,18,19)
• InChIKey: RLEQDBRHGPEYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: (2-Methoxy-phenyl)-(4-p-tolyl-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD00785021
• PubChem SID: 164288108
• PubChem CID: 692858

CALCULATED PROPERTIES

• Acid pKa: 11.894488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1446967
• LogD (pH = 7.4): 5.1450224
• Log P: 5.14504
• Molar Refractivity: 85.4945 cm^3
• Polarizability: 34.07781 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 5.55

Product Information

• Purity: 95%