(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

C22H20N6O4S — CID 53295698

About (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (PubChem CID 53295698) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

• Compound Name: (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
• PubChem CID: 53295698
• Molecular Formula: C22H20N6O4S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.13
• IUPAC Name: (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
• SMILES: COCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccncc3)C(=O)N2c2ccccc2)on1
• InChI: InChI=1S/C22H20N6O4S/c1-31-12-11-27-14-20(32-26-27)25-19(29)15-33-22-24-18(13-16-7-9-23-10-8-16)21(30)28(22)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3/b18-13+
• InChIKey: CRRADAMVXRMWGS-QGOAFFKASA-N
• XLogP: 1.57
• TPSA: 120.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?

The IUPAC name of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (CID 53295698) is (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.

What is the SMILES notation for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?

The canonical SMILES for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is COCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccncc3)C(=O)N2c2ccccc2)on1.

What is the InChIKey of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?

The InChIKey is CRRADAMVXRMWGS-QGOAFFKASA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-31-12-11-27-14-20(32-26-27)25-19(29)15-33-22-24-18(13-16-7-9-23-10-8-16)21(30)28(22)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3/b18-13+.

What are the key properties of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?

(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate has a molecular weight of 464.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53295698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).