4-(1,3-benzothiazol-2-yl)quinoline-2-thiol

• ChemBase ID: 234430
• Molecular Formular: C16H10N2S2
• Molecular Mass: 294.394
• Monoisotopic Mass: 294.02854033
• SMILES: c1(nc2c(s1)cccc2)c1c2c(nc(c1)S)cccc2
• Canonical SMILES: Sc1nc2ccccc2c(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H10N2S2/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: KBALDYMOEFKWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357841
• PubChem SID: 164290340
• PubChem CID: 2512502

CALCULATED PROPERTIES

• Acid pKa: 8.135364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9824677
• LogD (pH = 7.4): 4.9132195
• Log P: 4.9835615
• Molar Refractivity: 94.4749 cm^3
• Polarizability: 35.709595 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%