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

• ChemBase ID: 253116
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: c1(c2c(sc(c2)C)C)c(sc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1cc(sc1C)C)C
• InChI: InChI=1S/C12H13NO2S2/c1-6-4-9(7(2)16-6)12-10(5-11(14)15)17-8(3)13-12/h4H,5H2,1-3H3,(H,14,15)
• InChIKey: SBLGZRMHHFBDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729208
• PubChem SID: 164309026
• PubChem CID: 16227625

CALCULATED PROPERTIES

• Acid pKa: 4.794124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8432403
• LogD (pH = 7.4): 1.0689259
• Log P: 3.6305304
• Molar Refractivity: 68.7814 cm^3
• Polarizability: 27.206968 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%