2-[4-methyl-2-(methylsulfanyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 252223
• Molecular Formular: C7H9NO2S2
• Molecular Mass: 203.28186
• Monoisotopic Mass: 203.00747053
• SMILES: n1c(sc(c1C)CC(=O)O)SC
• Canonical SMILES: CSc1nc(c(s1)CC(=O)O)C
• InChI: InChI=1S/C7H9NO2S2/c1-4-5(3-6(9)10)12-7(8-4)11-2/h3H2,1-2H3,(H,9,10)
• InChIKey: GOJQXKIEZOXVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-(methylsulfanyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-methyl-2-(methylsulfanyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-methyl-2-(methylthio)-1,3-thiazol-5-yl]acetic acid

Database IDs

• MDL Number: MFCD08262837
• PubChem SID: 164308133
• PubChem CID: 9504102

CALCULATED PROPERTIES

• Acid pKa: 3.9926803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32410848
• LogD (pH = 7.4): -1.3203135
• Log P: 1.8460636
• Molar Refractivity: 49.1818 cm^3
• Polarizability: 19.063978 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%