N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide

• ChemBase ID: 233040
• Molecular Formular: C12H8ClN3OS
• Molecular Mass: 277.72942
• Monoisotopic Mass: 277.00766057
• SMILES: n1c(NC(=O)CC#N)scc1c1c(Cl)cccc1
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccccc1Cl
• InChI: InChI=1S/C12H8ClN3OS/c13-9-4-2-1-3-8(9)10-7-18-12(15-10)16-11(17)5-6-14/h1-4,7H,5H2,(H,15,16,17)
• InChIKey: MNELAXQLESEQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide
• IUPAC Traditional name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide
• Synonyms: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetamide

Database IDs

• MDL Number: MFCD06654972
• PubChem SID: 164288950
• PubChem CID: 3830575

CALCULATED PROPERTIES

• Acid pKa: 8.918377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1411312
• LogD (pH = 7.4): 3.1283536
• Log P: 3.1412966
• Molar Refractivity: 70.4951 cm^3
• Polarizability: 27.529068 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%