ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate

• ChemBase ID: 87136
• Molecular Formular: C8H9N3O4S
• Molecular Mass: 243.23976
• Monoisotopic Mass: 243.03137678
• SMILES: n1c(NC=O)scc1/C(=N\O)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N/O)/c1csc(n1)NC=O
• InChI: InChI=1S/C8H9N3O4S/c1-2-15-7(13)6(11-14)5-3-16-8(10-5)9-4-12/h3-4,14H,2H2,1H3,(H,9,10,12)
• InChIKey: XSMFAYHFIJWZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate
• IUPAC Traditional name: ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate
• Synonyms: ethyl 2-(2-formylamino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate

Database IDs

• MDL Number: MFCD00663025
• PubChem SID: 162074252
• PubChem CID: 6409888

CALCULATED PROPERTIES

• Acid pKa: 3.2066522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90622324
• LogD (pH = 7.4): -1.2167487
• Log P: 1.1539074
• Molar Refractivity: 56.2773 cm^3
• Polarizability: 20.970192 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true