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

C23H22N6O3S — CID 53294526

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
SMILESCc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N(C)C)no3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H22N6O3S/c1-16-8-7-9-17(12-16)13-19-22(31)29(18-10-5-4-6-11-18)23(24-19)33-15-20(30)25-21-14-28(26-32-21)27(2)3/h4-14H,15H2,1-3H3/b19-13+
InChIKeyGCSACFYKXULERA-CPNJWEJPSA-N
MW462.54 g/mol
LogP2.04
Rot. Bonds6

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

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate (PubChem CID 53294526) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
PubChem CID53294526
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
SMILESCc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N(C)C)no3)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H22N6O3S/c1-16-8-7-9-17(12-16)13-19-22(31)29(18-10-5-4-6-11-18)23(24-19)33-15-20(30)25-21-14-28(26-32-21)27(2)3/h4-14H,15H2,1-3H3/b19-13+
InChIKeyGCSACFYKXULERA-CPNJWEJPSA-N
XLogP2.04
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.04
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-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate (CID 53294526) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)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-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate is Cc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N(C)C)no3)N(c3ccccc3)C2=O)c1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The InChIKey is GCSACFYKXULERA-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-16-8-7-9-17(12-16)13-19-22(31)29(18-10-5-4-6-11-18)23(24-19)33-15-20(30)25-21-14-28(26-32-21)27(2)3/h4-14H,15H2,1-3H3/b19-13+.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate has a molecular weight of 462.54 g/mol, XLogP of 2.04, 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-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53294526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).