N-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetamide

• ChemBase ID: 41689
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: c1(ncc(s1)COc1cc(NC(=O)C)ccc1)Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)OCc1cnc(s1)Cl
• InChI: InChI=1S/C12H11ClN2O2S/c1-8(16)15-9-3-2-4-10(5-9)17-7-11-6-14-12(13)18-11/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: PKTGMAZTFQFXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetamide
• IUPAC Traditional name: N-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetamide
• Synonyms: N-{3-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-phenyl}acetamide; N-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetamide

Database IDs

• CAS Number: 453557-52-3
• MDL Number: MFCD02186592
• PubChem SID: 162046452
• PubChem CID: 2764068

CALCULATED PROPERTIES

• Acid pKa: 13.940596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4830022
• LogD (pH = 7.4): 2.4830043
• Log P: 2.4830046
• Molar Refractivity: 72.0152 cm^3
• Polarizability: 27.154318 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 °C; 93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%