N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase ID: 755510
• Molecular Formular: C13H13N5OS2
• Molecular Mass: 319.40522
• Monoisotopic Mass: 319.05615206
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(Cc1nc2n(c1)ccs2)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C13H13N5OS2/c19-11(5-9-7-17-1-3-20-12(17)15-9)14-6-10-8-18-2-4-21-13(18)16-10/h1,3,7-8H,2,4-6H2,(H,14,19)
• InChIKey: YYRIOISZGOFMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97054285
• LogD (pH = 7.4): 1.0252616
• Log P: 1.0259906
• Molar Refractivity: 93.5752 cm^3
• Polarizability: 31.12093 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -1.48
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 4