2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 233042
• Molecular Formular: C12H9N3O3S
• Molecular Mass: 275.28316
• Monoisotopic Mass: 275.03646216
• SMILES: c1(nc(cs1)c1cc(c(cc1)O)O)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C12H9N3O3S/c13-4-3-11(18)15-12-14-8(6-19-12)7-1-2-9(16)10(17)5-7/h1-2,5-6,16-17H,3H2,(H,14,15,18)
• InChIKey: YKRGBAKFZFYMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654974
• PubChem SID: 164288952
• PubChem CID: 5100614

CALCULATED PROPERTIES

• Acid pKa: 8.586621
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9297671
• LogD (pH = 7.4): 1.902445
• Log P: 1.9301213
• Molar Refractivity: 69.6521 cm^3
• Polarizability: 26.883331 Å^3
• Polar Surface Area: 106.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.915

Product Information

• Purity: 95%