5-(1,3-benzothiazol-6-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 858653
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: c1(c2cc3scnc3cc2)c2c(CNCC2)ccc1
• Canonical SMILES: N1CCc2c(C1)cccc2c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H14N2S/c1-2-12-9-17-7-6-14(12)13(3-1)11-4-5-15-16(8-11)19-10-18-15/h1-5,8,10,17H,6-7,9H2
• InChIKey: KPKLHMZRGMLMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-6-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(1,3-benzothiazol-6-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(1,3-benzothiazol-6-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1964456
• LogD (pH = 7.4): 1.3436211
• Log P: 3.3589344
• Molar Refractivity: 78.8225 cm^3
• Polarizability: 32.929028 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: 2.95
• LOG S: -2.65
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1