2-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 531030
• Molecular Formular: C23H21N3OS
• Molecular Mass: 387.49734
• Monoisotopic Mass: 387.14053331
• SMILES: n12c(C(=O)N3Cc4c(CC3)cccc4)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H21N3OS/c1-15-7-8-16(2)19(11-15)20-13-26-21(14-28-23(26)24-20)22(27)25-10-9-17-5-3-4-6-18(17)12-25/h3-8,11,13-14H,9-10,12H2,1-2H3
• InChIKey: OZSQUPFZERMDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[6-(2,5-dimethylphenyl)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): 4.8339577
• LogD (pH = 7.4): 4.8355045
• Log P: 4.8355246
• Molar Refractivity: 125.0305 cm^3
• Polarizability: 43.687122 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: 4.94
• LOG S: -6.93
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2