2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 618074
• Molecular Formular: C18H22N2O2S2
• Molecular Mass: 362.50948
• Monoisotopic Mass: 362.11226995
• SMILES: n1c(scc1CC(=O)N(C/C=C/c1ccccc1)CCO)SCC
• Canonical SMILES: OCCN(C(=O)Cc1csc(n1)SCC)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H22N2O2S2/c1-2-23-18-19-16(14-24-18)13-17(22)20(11-12-21)10-6-9-15-7-4-3-5-8-15/h3-9,14,21H,2,10-13H2,1H3/b9-6+
• InChIKey: PSXATYTXRGTFDW-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5058136
• LogD (pH = 7.4): 3.5058305
• Log P: 3.5058305
• Molar Refractivity: 102.0711 cm^3
• Polarizability: 39.00527 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.5
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 9