2-[4-(4-methylphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazol-3-yl]acetic acid

• ChemBase ID: 233532
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: n1(c(csc1=S)c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=S)scc1c1ccc(cc1)C
• InChI: InChI=1S/C12H11NO2S2/c1-8-2-4-9(5-3-8)10-7-17-12(16)13(10)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: SWOREMOVUSWJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazol-3-yl]acetic acid
• IUPAC Traditional name: [4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• Synonyms: [4-(4-methylphenyl)-2-thioxo-1,3-thiazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD03973221
• PubChem SID: 164289442
• PubChem CID: 2415314

CALCULATED PROPERTIES

• Acid pKa: 4.041992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2996548
• LogD (pH = 7.4): -0.36562654
• Log P: 2.7688644
• Molar Refractivity: 74.628 cm^3
• Polarizability: 28.577063 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%