4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid

• ChemBase ID: 113290
• Molecular Formular: C15H11NO2S2
• Molecular Mass: 301.38334
• Monoisotopic Mass: 301.0231206
• SMILES: c1(nc2c(s1)cccc2)SCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)
• InChIKey: XAZGUJUGDDLSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid
• Synonyms: 4-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid

Database IDs

• MDL Number: MFCD01305170
• PubChem SID: 162098709
• PubChem CID: 694809

CALCULATED PROPERTIES

• Acid pKa: 4.0665727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.258108
• LogD (pH = 7.4): 1.5843031
• Log P: 4.704217
• Molar Refractivity: 81.2789 cm^3
• Polarizability: 32.45186 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.378
• Hydrophobicity(logP): 4.544

Product Information

• Purity: 95%; 95+%