N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)acetamide

• ChemBase ID: 274639
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: c1(nc(cs1)CCl)N(C(=O)C)CCOC
• Canonical SMILES: CC(=O)N(c1nc(cs1)CCl)CCOC
• InChI: InChI=1S/C9H13ClN2O2S/c1-7(13)12(3-4-14-2)9-11-8(5-10)6-15-9/h6H,3-5H2,1-2H3
• InChIKey: BCLOUSXYEDBALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838923
• PubChem SID: 164330549
• PubChem CID: 54593296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0398034
• LogD (pH = 7.4): 1.0398035
• Log P: 1.0398035
• Molar Refractivity: 59.1068 cm^3
• Polarizability: 23.012257 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.347

Product Information

• Purity: 95%