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

• ChemBase ID: 117464
• Molecular Formular: C13H11NO3S2
• Molecular Mass: 293.36134
• Monoisotopic Mass: 293.01803522
• SMILES: n1c(scc1CC(=O)O)SCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)SCC(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO3S2/c15-11(9-4-2-1-3-5-9)8-19-13-14-10(7-18-13)6-12(16)17/h1-5,7H,6,8H2,(H,16,17)
• InChIKey: WUIGRDZVGZONNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986929
• PubChem SID: 162102478
• PubChem CID: 33679669

CALCULATED PROPERTIES

• Acid pKa: 3.4937975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8841497
• LogD (pH = 7.4): -0.4904185
• Log P: 2.8889928
• Molar Refractivity: 74.4835 cm^3
• Polarizability: 28.756212 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.5

Product Information

• Purity: 95+%