2-(1,3-benzothiazol-2-ylsulfanyl)quinoline-3-carbaldehyde

• ChemBase ID: 233754
• Molecular Formular: C17H10N2OS2
• Molecular Mass: 322.4041
• Monoisotopic Mass: 322.02345495
• SMILES: c1(nc2c(s1)cccc2)Sc1nc2c(cc1C=O)cccc2
• Canonical SMILES: O=Cc1cc2ccccc2nc1Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H10N2OS2/c20-10-12-9-11-5-1-2-6-13(11)18-16(12)22-17-19-14-7-3-4-8-15(14)21-17/h1-10H
• InChIKey: NIIWFOLWVQMJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)quinoline-3-carbaldehyde
• Synonyms: 2-(1,3-benzothiazol-2-ylthio)quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD04610245
• PubChem SID: 164289664
• PubChem CID: 2451327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4510746
• LogD (pH = 7.4): 5.4510856
• Log P: 5.4510856
• Molar Refractivity: 90.1049 cm^3
• Polarizability: 36.850357 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.277

Product Information

• Purity: 95%