5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 253285
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: c1(c(nc(s1)N)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Nc1nc(c(s1)c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C12H10N4S/c13-12-16-9(8-4-2-1-3-5-8)10(17-12)11-14-6-7-15-11/h1-7H,(H2,13,16)(H,14,15)
• InChIKey: YOBHWHHXOSTSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09040420
• PubChem SID: 164309195
• PubChem CID: 16227732

CALCULATED PROPERTIES

• Acid pKa: 11.671164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1666927
• LogD (pH = 7.4): 2.418703
• Log P: 2.4234447
• Molar Refractivity: 78.0448 cm^3
• Polarizability: 27.289112 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%