5-(2-methyl-1,3-benzothiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 403720
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1c(sc2c1cc(c1c3c(CNCC3)ccc1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H16N2S/c1-11-19-16-9-12(5-6-17(16)20-11)14-4-2-3-13-10-18-8-7-15(13)14/h2-6,9,18H,7-8,10H2,1H3
• InChIKey: OPHFOWCTOZHKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-benzothiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(2-methyl-1,3-benzothiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(2-methyl-1,3-benzothiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31888348
• LogD (pH = 7.4): 1.4676168
• Log P: 3.4819992
• Molar Refractivity: 83.2632 cm^3
• Polarizability: 34.68627 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -3.1
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1