(1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C27H28N6O4S — CID 53295288

About (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295288) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
• PubChem CID: 53295288
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
• SMILES: CCOc1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H28N6O4S/c1-2-36-22-13-11-20(12-14-22)17-23-26(35)33(21-9-5-3-6-10-21)27(28-23)38-19-24(34)29-25-18-32(30-37-25)31-15-7-4-8-16-31/h3,5-6,9-14,17-18H,2,4,7-8,15-16,19H2,1H3/b23-17+
• InChIKey: OIZSCTWNOZNDFX-HAVVHWLPSA-N
• XLogP: 3.05
• TPSA: 110.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.05
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)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?

The IUPAC name of (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295288) is (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

What is the SMILES notation for (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?

The canonical SMILES for (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is CCOc1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCCCC4)no3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?

The InChIKey is OIZSCTWNOZNDFX-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-2-36-22-13-11-20(12-14-22)17-23-26(35)33(21-9-5-3-6-10-21)27(28-23)38-19-24(34)29-25-18-32(30-37-25)31-15-7-4-8-16-31/h3,5-6,9-14,17-18H,2,4,7-8,15-16,19H2,1H3/b23-17+.

What are the key properties of (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?

(1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 532.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).