(2E)-3-{3-bromo-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 280027
• Molecular Formular: C15H14BrNO4S
• Molecular Mass: 384.24496
• Monoisotopic Mass: 382.98269093
• SMILES: n1c(csc1C)COc1c(cc(/C=C/C(=O)O)cc1OC)Br
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OCc1csc(n1)C)Br
• InChI: InChI=1S/C15H14BrNO4S/c1-9-17-11(8-22-9)7-21-15-12(16)5-10(3-4-14(18)19)6-13(15)20-2/h3-6,8H,7H2,1-2H3,(H,18,19)/b4-3+
• InChIKey: HAGSCYPNRRDWLO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-bromo-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-bromo-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{3-bromo-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD08445220
• PubChem SID: 180665558
• PubChem CID: 16228629

CALCULATED PROPERTIES

• Acid pKa: 3.1231878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6060174
• LogD (pH = 7.4): -0.30992168
• Log P: 2.6426847
• Molar Refractivity: 87.3486 cm^3
• Polarizability: 33.31761 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%