N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 333561
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)scc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H17N3O2S2/c1-22-13-4-2-12(3-5-13)10-18(6-8-20)15(21)14-11-19-7-9-23-16(19)17-14/h2-5,7,9,11,20H,6,8,10H2,1H3
• InChIKey: ULEJEWDBKRDMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1396503
• LogD (pH = 7.4): 2.1396813
• Log P: 2.1396818
• Molar Refractivity: 105.676 cm^3
• Polarizability: 35.460094 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.02
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 6