butyl 2-{[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxy}-2-methylpropanoate

• ChemBase ID: 796674
• Molecular Formular: C15H23N3O5S
• Molecular Mass: 357.42522
• Monoisotopic Mass: 357.13584185
• SMILES: C(=O)(C(C)(C)O/N=C(\C(=O)OCC)/c1nc(sc1)N)OCCCC
• Canonical SMILES: CCCCOC(=O)C(O/N=C(/c1csc(n1)N)\C(=O)OCC)(C)C
• InChI: InChI=1S/C15H23N3O5S/c1-5-7-8-22-13(20)15(3,4)23-18-11(12(19)21-6-2)10-9-24-14(16)17-10/h9H,5-8H2,1-4H3,(H2,16,17)/b18-11-
• InChIKey: YCRONEJFOLWEFP-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxy}-2-methylpropanoate
• IUPAC Traditional name: butyl 2-{[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxy}-2-methylpropanoate
• Synonyms: (Z)-Butyl 2-(((1-(2-aMinothiazol-4-yl)-2-ethoxy-2-oxoethylidene)aMino)oxy)-2-Methylpropanoate

Database IDs

• CAS Number: 86299-46-9

CALCULATED PROPERTIES

• Acid pKa: 16.30132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4592977
• LogD (pH = 7.4): 3.4631872
• Log P: 3.463237
• Molar Refractivity: 89.022 cm^3
• Polarizability: 34.43471 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%