diethoxy(sulfanylidene)-$l^{5}-phosphanyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate

• ChemBase ID: 76909
• Molecular Formular: C10H16N3O5PS2
• Molecular Mass: 353.354901
• Monoisotopic Mass: 353.02689926
• SMILES: O(C(=O)/C(=N/OC)/c1csc(n1)N)P(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OC(=O)/C(=N/OC)/c1csc(n1)N)OCC
• InChI: InChI=1S/C10H16N3O5PS2/c1-4-16-19(20,17-5-2)18-9(14)8(13-15-3)7-6-21-10(11)12-7/h6H,4-5H2,1-3H3,(H2,11,12)
• InChIKey: JNSGIVNNHKGGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethoxy(sulfanylidene)-$l^{5}-phosphanyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate
• IUPAC Traditional name: diethoxy(sulfanylidene)-$l^{5}-phosphanyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate
• Synonyms: Diethyl thiophosphoryl (Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetate

Database IDs

• MDL Number: MFCD08460129
• PubChem SID: 162041808
• PubChem CID: 26369903

CALCULATED PROPERTIES

• Acid pKa: 16.29885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7145188
• LogD (pH = 7.4): 2.7167418
• Log P: 2.7167702
• Molar Refractivity: 83.1822 cm^3
• Polarizability: 32.585903 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant