4-(1,3-benzothiazol-2-yl)quinolin-2-ol

• ChemBase ID: 232884
• Molecular Formular: C16H10N2OS
• Molecular Mass: 278.3284
• Monoisotopic Mass: 278.05138395
• SMILES: c1(nc2c(s1)cccc2)c1c2c(nc(c1)O)cccc2
• Canonical SMILES: Oc1nc2ccccc2c(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H10N2OS/c19-15-9-11(10-5-1-2-6-12(10)17-15)16-18-13-7-3-4-8-14(13)20-16/h1-9H,(H,17,19)
• InChIKey: QPYXWJOXXPNKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)quinolin-2-ol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)quinolin-2-ol
• Synonyms: 4-(1,3-benzothiazol-2-yl)quinolin-2-ol

Database IDs

• MDL Number: MFCD05263120
• PubChem SID: 164288794
• PubChem CID: 2113247

CALCULATED PROPERTIES

• Acid pKa: 11.440895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.58669
• LogD (pH = 7.4): 4.5867486
• Log P: 4.5867887
• Molar Refractivity: 88.446 cm^3
• Polarizability: 33.217247 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.511

Product Information

• Purity: 95%