4-(1,3-benzothiazol-2-yl)-2-chloroquinoline

• ChemBase ID: 234428
• Molecular Formular: C16H9ClN2S
• Molecular Mass: 296.77406
• Monoisotopic Mass: 296.01749698
• SMILES: c1(nc2c(s1)cccc2)c1c2c(nc(c1)Cl)cccc2
• Canonical SMILES: Clc1nc2ccccc2c(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H9ClN2S/c17-15-9-11(10-5-1-2-6-12(10)18-15)16-19-13-7-3-4-8-14(13)20-16/h1-9H
• InChIKey: RJCRXSRFDZPKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357417
• PubChem SID: 164290338
• PubChem CID: 3764709

CALCULATED PROPERTIES

• Log P: 5.1201186
• Molar Refractivity: 92.0177 cm^3
• Polarizability: 34.517365 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.120019
• LogD (pH = 7.4): 5.120117

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.911

Product Information

• Purity: 95%