(2E)-3-{3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 279808
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: n1c(csc1C)COc1c(/C=C/C(=O)O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1csc(n1)C)/C=C/C(=O)O
• InChI: InChI=1S/C15H15NO4S/c1-10-16-12(9-21-10)8-20-15-11(6-7-14(17)18)4-3-5-13(15)19-2/h3-7,9H,8H2,1-2H3,(H,17,18)/b7-6+
• InChIKey: STVRRWBCNXJWRH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD08444926
• PubChem SID: 164335718
• PubChem CID: 16228360

CALCULATED PROPERTIES

• Acid pKa: 3.6178954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35618463
• LogD (pH = 7.4): -0.98426604
• Log P: 2.0569046
• Molar Refractivity: 79.7258 cm^3
• Polarizability: 30.408646 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%