6-(3-chlorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 463989
• Molecular Formular: C20H20ClN3O2S
• Molecular Mass: 401.9097
• Monoisotopic Mass: 401.09647558
• SMILES: n12c(nc(c2)c2cc(Cl)ccc2)scc1C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)(CC=C)O
• InChI: InChI=1S/C20H20ClN3O2S/c1-3-8-20(26,9-4-2)13-22-18(25)17-12-27-19-23-16(11-24(17)19)14-6-5-7-15(21)10-14/h3-7,10-12,26H,1-2,8-9,13H2,(H,22,25)
• InChIKey: YRRWXMQZSYQWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-chlorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7563264
• LogD (pH = 7.4): 3.7579238
• Log P: 3.7579443
• Molar Refractivity: 120.6215 cm^3
• Polarizability: 42.49892 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.64
• LOG S: -5.63
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 8