4-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 253358
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: n1c(csc1C)CSc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1csc(n1)C
• InChI: InChI=1S/C12H11NO2S2/c1-8-13-10(6-16-8)7-17-11-4-2-9(3-5-11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: XVQDEHGZVIANBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 4-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 4-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD09040468
• PubChem SID: 164309268
• PubChem CID: 16227781

CALCULATED PROPERTIES

• Acid pKa: 4.122636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.112117
• LogD (pH = 7.4): -0.5689639
• Log P: 2.2404985
• Molar Refractivity: 69.9602 cm^3
• Polarizability: 26.691246 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90°C
• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%