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

• ChemBase ID: 428715
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)OC)(CC=C)O
• InChI: InChI=1S/C21H23N3O3S/c1-4-9-21(26,10-5-2)14-22-19(25)18-13-28-20-23-17(12-24(18)20)15-7-6-8-16(11-15)27-3/h4-8,11-13,26H,1-2,9-10,14H2,3H3,(H,22,25)
• InChIKey: NAPMWDVNYSCCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9946215
• LogD (pH = 7.4): 2.9962082
• Log P: 2.9962285
• Molar Refractivity: 122.2799 cm^3
• Polarizability: 43.14924 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.93
• LOG S: -5.41
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 8