1-(2-amino-4-phenyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 113137
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1(c(nc(s1)N)c1ccccc1)C(=O)C
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)C(=O)C
• InChI: InChI=1S/C11H10N2OS/c1-7(14)10-9(13-11(12)15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13)
• InChIKey: PXKPGKJPVSSNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-phenyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-phenyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(2-Amino-4-phenyl-1,3-thiazol-5-yl)ethanone; 1-(2-Amino-4-phenyl-thiazol-5-yl)-ethanone

Database IDs

• MDL Number: MFCD02709943
• PubChem SID: 162098319
• PubChem CID: 2325226

CALCULATED PROPERTIES

• Acid pKa: 14.8859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2100508
• LogD (pH = 7.4): 2.2105193
• Log P: 2.2105253
• Molar Refractivity: 60.3912 cm^3
• Polarizability: 23.934021 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 2.306
• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%; 95+%