2-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 461188
• Molecular Formular: C21H16ClN3OS
• Molecular Mass: 393.88924
• Monoisotopic Mass: 393.07026083
• SMILES: n12c(C(=O)N3Cc4c(CC3)cccc4)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H16ClN3OS/c22-17-8-4-3-7-16(17)18-12-25-19(13-27-21(25)23-18)20(26)24-10-9-14-5-1-2-6-15(14)11-24/h1-8,12-13H,9-11H2
• InChIKey: SGFONEIBUIFWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4113374
• LogD (pH = 7.4): 4.4127088
• Log P: 4.4127264
• Molar Refractivity: 119.7529 cm^3
• Polarizability: 42.023434 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.7
• LOG S: -6.44
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2