(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate

C22H19FN6O3S — CID 53294586

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H19FN6O3S/c1-27(2)28-13-20(32-26-28)25-19(30)14-33-22-24-18(12-15-8-6-7-11-17(15)23)21(31)29(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/b18-12+
InChIKeyFXEJHSVVGHAXSQ-LDADJPATSA-N
MW466.50 g/mol
LogP1.87
Rot. Bonds6

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate (PubChem CID 53294586) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
PubChem CID53294586
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H19FN6O3S/c1-27(2)28-13-20(32-26-28)25-19(30)14-33-22-24-18(12-15-8-6-7-11-17(15)23)21(31)29(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/b18-12+
InChIKeyFXEJHSVVGHAXSQ-LDADJPATSA-N
XLogP1.87
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate (CID 53294586) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The InChIKey is FXEJHSVVGHAXSQ-LDADJPATSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c1-27(2)28-13-20(32-26-28)25-19(30)14-33-22-24-18(12-15-8-6-7-11-17(15)23)21(31)29(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/b18-12+.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate has a molecular weight of 466.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53294586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).