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

• ChemBase ID: 425060
• Molecular Formular: C12H12N4OS3
• Molecular Mass: 324.44488
• Monoisotopic Mass: 324.01732402
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H12N4OS3/c1-18-7-10-14-8(6-20-10)4-13-11(17)9-5-16-2-3-19-12(16)15-9/h2-3,5-6H,4,7H2,1H3,(H,13,17)
• InChIKey: XPMHEZDPTKJFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.3352 cm^3
• Polarizability: 30.874758 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.025105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4547125
• LogD (pH = 7.4): 1.4547935
• Log P: 1.4547945

供应商提供(Chembridge)

• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.08