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

• ChemBase ID: 253182
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: n1c(csc1C)CSc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1scc(n1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H11NO2S2/c1-8-13-9(6-16-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: RHVVLUPGDJHJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729239
• PubChem SID: 164309092
• PubChem CID: 16227676

CALCULATED PROPERTIES

• Acid pKa: 3.5392296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4500142
• LogD (pH = 7.4): -0.866539
• Log P: 2.1184642
• Molar Refractivity: 69.9602 cm^3
• Polarizability: 26.695957 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.219

Product Information

• Purity: 95%