2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

• ChemBase ID: 549013
• Molecular Formular: C16H18N2OS2
• Molecular Mass: 318.45692
• Monoisotopic Mass: 318.08605521
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C16H18N2OS2/c1-2-20-16-17-12(10-21-16)8-15(19)18-14-9-13(14)11-6-4-3-5-7-11/h3-7,10,13-14H,2,8-9H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: BAIOMVXGAITQHY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(1R*,2S*)-2-phenylcyclopropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.602192
• LogD (pH = 7.4): 3.6022089
• Log P: 3.602209
• Molar Refractivity: 87.7287 cm^3
• Polarizability: 34.139984 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.77
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6