ethyl (2E)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate

• ChemBase ID: 249961
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: c1(/C(=C(/O)\CCl)/C(=O)OCC)nc(cs1)C
• Canonical SMILES: CCOC(=O)/C(=C(/CCl)\O)/c1scc(n1)C
• InChI: InChI=1S/C10H12ClNO3S/c1-3-15-10(14)8(7(13)4-11)9-12-6(2)5-16-9/h5,13H,3-4H2,1-2H3/b8-7-
• InChIKey: XSFZDJBMSSNHAN-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366337
• PubChem SID: 164305871
• PubChem CID: 6235524

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.89167875
• Log P: 1.894387
• Molar Refractivity: 62.9298 cm^3
• Polarizability: 24.096699 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.4414787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8473055

PROPERTIES

Physical Property

• Melting Point: 77 - 78°C
• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%