4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzamide

• ChemBase ID: 262908
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: n1c(scc1CCl)c1ccc(C(=O)N)cc1
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C11H9ClN2OS/c12-5-9-6-16-11(14-9)8-3-1-7(2-4-8)10(13)15/h1-4,6H,5H2,(H2,13,15)
• InChIKey: LUEUJGNAZUAVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11178146
• PubChem SID: 164318818
• PubChem CID: 43138076

CALCULATED PROPERTIES

• Acid pKa: 14.030123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1760695
• LogD (pH = 7.4): 2.176162
• Log P: 2.1761632
• Molar Refractivity: 74.7911 cm^3
• Polarizability: 24.900759 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%