2-(1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-yl)-1,3-thiazole

• ChemBase ID: 419821
• Molecular Formular: C15H18N2S2
• Molecular Mass: 290.44682
• Monoisotopic Mass: 290.09114059
• SMILES: N1(C(c2nccs2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C15H18N2S2/c1-18-13-6-4-12(5-7-13)11-17-9-2-3-14(17)15-16-8-10-19-15/h4-8,10,14H,2-3,9,11H2,1H3
• InChIKey: NCHLEMCNKQKPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• Synonyms: 2-{1-[4-(methylthio)benzyl]pyrrolidin-2-yl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0082614
• LogD (pH = 7.4): 3.4394844
• Log P: 3.6170459
• Molar Refractivity: 83.7939 cm^3
• Polarizability: 32.584476 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -3.06
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4