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

• ChemBase ID: 253287
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: c1(c(nc(s1)N)c1ccccc1)c1n(ccn1)C
• Canonical SMILES: Nc1nc(c(s1)c1nccn1C)c1ccccc1
• InChI: InChI=1S/C13H12N4S/c1-17-8-7-15-12(17)11-10(16-13(14)18-11)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16)
• InChIKey: GRTYTGCZSPTYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040421
• PubChem SID: 164309197
• PubChem CID: 16227734

CALCULATED PROPERTIES

• Acid pKa: 16.321276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4412994
• LogD (pH = 7.4): 2.6436343
• Log P: 2.6471207
• Molar Refractivity: 82.9415 cm^3
• Polarizability: 29.051863 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%