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

• ChemBase ID: 115746
• Molecular Formular: C13H13NO2S2
• Molecular Mass: 279.37782
• Monoisotopic Mass: 279.03877066
• SMILES: n1c(scc1CC(=O)O)SCc1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C13H13NO2S2/c1-9-2-4-10(5-3-9)7-17-13-14-11(8-18-13)6-12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: BRNJSPKALKCOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08690792
• PubChem SID: 162100793
• PubChem CID: 25766058

CALCULATED PROPERTIES

• Acid pKa: 3.9002528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4934225
• LogD (pH = 7.4): 0.8870125
• Log P: 4.102221
• Molar Refractivity: 74.1372 cm^3
• Polarizability: 28.586964 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.243

Product Information

• Purity: 95+%