N-{5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl}-2-cyanoacetamide

• ChemBase ID: 229133
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: c1(ncc(s1)Cc1c(Cl)cccc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ncc(s1)Cc1ccccc1Cl
• InChI: InChI=1S/C13H10ClN3OS/c14-11-4-2-1-3-9(11)7-10-8-16-13(19-10)17-12(18)5-6-15/h1-4,8H,5,7H2,(H,16,17,18)
• InChIKey: RKUMDLWOOZXJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl}-2-cyanoacetamide
• IUPAC Traditional name: N-{5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl}-2-cyanoacetamide
• Synonyms: N-[5-(2-Chloro-benzyl)-thiazol-2-yl]-2-cyano-acetamide

Database IDs

• MDL Number: MFCD01918088
• PubChem SID: 164285043
• PubChem CID: 2068778

CALCULATED PROPERTIES

• Acid pKa: 8.921183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.332288
• LogD (pH = 7.4): 3.3195913
• Log P: 3.3324544
• Molar Refractivity: 75.4062 cm^3
• Polarizability: 27.970678 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.45

Product Information

• Purity: 95%