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

• ChemBase ID: 233906
• Molecular Formular: C15H11NO2S2
• Molecular Mass: 301.38334
• Monoisotopic Mass: 301.0231206
• SMILES: c1(nc2c(s1)cccc2)SCc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NO2S2/c17-14(18)11-6-2-1-5-10(11)9-19-15-16-12-7-3-4-8-13(12)20-15/h1-8H,9H2,(H,17,18)
• InChIKey: YMLKRZCJZALYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100961-61-3
• MDL Number: MFCD04614082
• PubChem SID: 164289816
• PubChem CID: 1505957

CALCULATED PROPERTIES

• Acid pKa: 3.8346686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0347703
• LogD (pH = 7.4): 1.4577458
• Log P: 4.704217
• Molar Refractivity: 81.2789 cm^3
• Polarizability: 32.452198 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.244

Product Information

• Purity: 95%