2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one

• ChemBase ID: 687111
• Molecular Formular: C17H17N3OS2
• Molecular Mass: 343.46638
• Monoisotopic Mass: 343.08130418
• SMILES: c12nc(CC(=O)N3Cc4c(cc(SC)cc4)CC3)cn1ccs2
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3OS2/c1-22-15-3-2-13-10-19(5-4-12(13)8-15)16(21)9-14-11-20-6-7-23-17(20)18-14/h2-3,6-8,11H,4-5,9-10H2,1H3
• InChIKey: NXKYBPPCEQVCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]ethan-1-one
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• Synonyms: 2-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8363576
• LogD (pH = 7.4): 2.8496652
• Log P: 2.8498375
• Molar Refractivity: 106.7447 cm^3
• Polarizability: 36.132145 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.89
• LOG S: -3.08
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 3