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

• ChemBase ID: 279865
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: n1c(csc1C)COc1cc(ccc1/C=C/C(=O)O)OCCC
• Canonical SMILES: CCCOc1ccc(c(c1)OCc1csc(n1)C)/C=C/C(=O)O
• InChI: InChI=1S/C17H19NO4S/c1-3-8-21-15-6-4-13(5-7-17(19)20)16(9-15)22-10-14-11-23-12(2)18-14/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,20)/b7-5+
• InChIKey: AZJHLXQOVYZMFS-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444998
• PubChem SID: 164335775
• PubChem CID: 16228423

CALCULATED PROPERTIES

• Acid pKa: 3.5546749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1571051
• LogD (pH = 7.4): -0.125624
• Log P: 2.9098108
• Molar Refractivity: 88.9984 cm^3
• Polarizability: 34.07144 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%