ethyl (2Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate

• ChemBase ID: 250090
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: c1(/C(=C(/C(Cl)C)\O)/C(=O)OCC)nc(cs1)C
• Canonical SMILES: CCOC(=O)/C(=C(\C(Cl)C)/O)/c1scc(n1)C
• InChI: InChI=1S/C11H14ClNO3S/c1-4-16-11(15)8(9(14)7(3)12)10-13-6(2)5-17-10/h5,7,14H,4H2,1-3H3/b9-8+
• InChIKey: ZLIUAHMLCOHCFJ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate
• IUPAC Traditional name: ethyl (2Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate
• Synonyms: ethyl (2Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate

Database IDs

• MDL Number: MFCD07339186
• PubChem SID: 164306000
• PubChem CID: 16226710

CALCULATED PROPERTIES

• Acid pKa: 6.470322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2667568
• LogD (pH = 7.4): 1.3340789
• Log P: 2.3109622
• Molar Refractivity: 67.3486 cm^3
• Polarizability: 25.917843 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%