2-[({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 34989
• Molecular Formular: C14H15NO3S2
• Molecular Mass: 309.4038
• Monoisotopic Mass: 309.04933535
• SMILES: n1c(oc(c1CSCC(=O)O)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CSCC(=O)O
• InChI: InChI=1S/C14H15NO3S2/c1-9-12(7-20-8-13(16)17)15-14(18-9)10-3-5-11(19-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: KQHJAJCUAJNBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)sulfanyl]acetic acid
• Synonyms: [({5-Methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)thio]acetic acid

Database IDs

• MDL Number: MFCD12027184
• PubChem SID: 160998296
• PubChem CID: 16003036

CALCULATED PROPERTIES

• Acid pKa: 4.2761455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4321885
• LogD (pH = 7.4): -0.3010867
• Log P: 2.67928
• Molar Refractivity: 93.0815 cm^3
• Polarizability: 32.339012 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false