2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 255315
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(sc(nc1C)c1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO3S/c1-3-17-10-6-4-9(5-7-10)12-14-8(2)11(18-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: GRPDYMCIQAAWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06857932
• PubChem SID: 164311225
• PubChem CID: 4980400

CALCULATED PROPERTIES

• Acid pKa: 3.0794804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3822956
• LogD (pH = 7.4): -0.6878325
• Log P: 2.777338
• Molar Refractivity: 79.2116 cm^3
• Polarizability: 26.864761 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%