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

• ChemBase ID: 282629
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)OC)OCc1ncsc1
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OCc1ncsc1)OC
• InChI: InChI=1S/C15H15NO5S/c1-19-12-5-10(3-4-14(17)18)6-13(20-2)15(12)21-7-11-8-22-9-16-11/h3-6,8-9H,7H2,1-2H3,(H,17,18)/b4-3+
• InChIKey: OMHSXOBXJPFEOK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445048
• PubChem SID: 180668160
• PubChem CID: 16228470

CALCULATED PROPERTIES

• Acid pKa: 3.5285969
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1509716
• LogD (pH = 7.4): -1.2428782
• Log P: 1.9869475
• Molar Refractivity: 81.7483 cm^3
• Polarizability: 31.204453 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%