3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide

• ChemBase ID: 677484
• Molecular Formular: C17H18FN3OS2
• Molecular Mass: 363.4727232
• Monoisotopic Mass: 363.08753243
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3OS2/c1-12(15-10-21-7-9-24-17(21)20-15)19-16(22)6-8-23-11-13-2-4-14(18)5-3-13/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,19,22)
• InChIKey: HYRMNMHPQBLJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2010496
• LogD (pH = 7.4): 3.2095318
• Log P: 3.2096424
• Molar Refractivity: 107.3607 cm^3
• Polarizability: 36.574127 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 7