N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 495660
• Molecular Formular: C13H14N4OS2
• Molecular Mass: 306.40646
• Monoisotopic Mass: 306.06090309
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H14N4OS2/c1-3-9-11(20-8(2)15-9)6-14-12(18)10-7-17-4-5-19-13(17)16-10/h4-5,7H,3,6H2,1-2H3,(H,14,18)
• InChIKey: ZRGFRSHQIDBICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7226951
• LogD (pH = 7.4): 1.7240758
• Log P: 1.7240934
• Molar Refractivity: 90.3797 cm^3
• Polarizability: 29.479122 Å^3
• Polar Surface Area: 59.29 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: 3.3
• LOG S: -4.25
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4