(2E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoic acid

• ChemBase ID: 251797
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: n1c(scc1/C=C/C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)/C=C/C(=O)O
• InChI: InChI=1S/C13H11NO3S/c1-17-11-5-2-9(3-6-11)13-14-10(8-18-13)4-7-12(15)16/h2-8H,1H3,(H,15,16)/b7-4+
• InChIKey: QZWYEYGQIRJQEJ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD07691364
• PubChem SID: 164307707
• PubChem CID: 7131863

CALCULATED PROPERTIES

• Acid pKa: 3.8398988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2184644
• LogD (pH = 7.4): -0.3545149
• Log P: 2.8956392
• Molar Refractivity: 79.386 cm^3
• Polarizability: 26.770815 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%