2-(2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 115966
• Molecular Formular: C14H15NO2S2
• Molecular Mass: 293.4044
• Monoisotopic Mass: 293.05442073
• SMILES: n1c(scc1CC(=O)O)SCc1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)Cc1csc(n1)SCc1cc(C)ccc1C
• InChI: InChI=1S/C14H15NO2S2/c1-9-3-4-10(2)11(5-9)7-18-14-15-12(8-19-14)6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
• InChIKey: RSPQZZKKFHRYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid
• Synonyms: {2-[(2,5-dimethylbenzyl)thio]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD21091764
• PubChem SID: 162100854
• PubChem CID: 45395517

CALCULATED PROPERTIES

• Acid pKa: 3.839267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9478502
• LogD (pH = 7.4): 1.3700217
• Log P: 4.615642
• Molar Refractivity: 79.1784 cm^3
• Polarizability: 30.347317 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.576

Product Information

• Purity: 95%