2-chloro-N-[4-(2-hydroxy-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 249976
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: n1c(NC(=O)CCl)scc1c1c(cc(cc1)OC)O
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1O)OC
• InChI: InChI=1S/C12H11ClN2O3S/c1-18-7-2-3-8(10(16)4-7)9-6-19-12(14-9)15-11(17)5-13/h2-4,6,16H,5H2,1H3,(H,14,15,17)
• InChIKey: XSKCWVQXTYHMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2-hydroxy-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2-hydroxy-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[4-(2-hydroxy-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD07366342
• PubChem SID: 164305886
• PubChem CID: 4962832

CALCULATED PROPERTIES

• Acid pKa: 8.495706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6627467
• LogD (pH = 7.4): 2.6299093
• Log P: 2.6631818
• Molar Refractivity: 73.5642 cm^3
• Polarizability: 28.948341 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%