N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 638746
• Molecular Formular: C13H12N4OS2
• Molecular Mass: 304.39058
• Monoisotopic Mass: 304.04525302
• SMILES: c12nc(cn1CCS2)CNC(=O)c1[nH]c2c(c1)scc2
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H12N4OS2/c18-12(10-5-11-9(16-10)1-3-19-11)14-6-8-7-17-2-4-20-13(17)15-8/h1,3,5,7,16H,2,4,6H2,(H,14,18)
• InChIKey: LZVFDICJUSMZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.843813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7032269
• LogD (pH = 7.4): 1.7433554
• Log P: 1.7452811
• Molar Refractivity: 80.2953 cm^3
• Polarizability: 31.216078 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.91
• LOG S: -3.05
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3