(2E)-3-[3,5-dimethyl-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 279673
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: n1c(csc1)COc1c(cc(/C=C/C(=O)O)cc1C)C
• Canonical SMILES: OC(=O)/C=C/c1cc(C)c(c(c1)C)OCc1ncsc1
• InChI: InChI=1S/C15H15NO3S/c1-10-5-12(3-4-14(17)18)6-11(2)15(10)19-7-13-8-20-9-16-13/h3-6,8-9H,7H2,1-2H3,(H,17,18)/b4-3+
• InChIKey: BUYVVFCEXOURNW-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3,5-dimethyl-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3,5-dimethyl-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[3,5-dimethyl-4-(1,3-thiazol-4-ylmethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD08444753
• PubChem SID: 164335583
• PubChem CID: 16228191

CALCULATED PROPERTIES

• Acid pKa: 4.120252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0719805
• LogD (pH = 7.4): 0.38157192
• Log P: 3.4699955
• Molar Refractivity: 78.9043 cm^3
• Polarizability: 29.628342 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%