4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 450266
• Molecular Formular: C18H15FN2OS2
• Molecular Mass: 358.4529032
• Monoisotopic Mass: 358.06098333
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H15FN2OS2/c19-14-5-2-1-4-13(14)12-7-8-21(10-12)18(22)15-11-24-17(20-15)16-6-3-9-23-16/h1-6,9,11-12H,7-8,10H2
• InChIKey: ADFPLEWMEBDQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-(2-thienyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.165076
• LogD (pH = 7.4): 4.165076
• Log P: 4.165076
• Molar Refractivity: 104.0817 cm^3
• Polarizability: 35.824192 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.5
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3