4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C27H19ClN4O5S — CID 53290245

About 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290245) has the molecular formula C27H19ClN4O5S and a molecular weight of 546.99 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 53290245
• Molecular Formula: C27H19ClN4O5S
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.08
• IUPAC Name: 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)cc1
• InChI: InChI=1S/C27H19ClN4O5S/c1-36-20-13-11-19(12-14-20)32-24(26(35)37-30-32)23(33)16-38-27-29-22(15-17-7-5-6-10-21(17)28)25(34)31(27)18-8-3-2-4-9-18/h2-15H,16H2,1H3/b22-15+
• InChIKey: NWEZVCYGWMOVFJ-PXLXIMEGSA-N
• XLogP: 4.05
• TPSA: 111.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290245) is 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)cc1.

What is the InChIKey of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is NWEZVCYGWMOVFJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H19ClN4O5S/c1-36-20-13-11-19(12-14-20)32-24(26(35)37-30-32)23(33)16-38-27-29-22(15-17-7-5-6-10-21(17)28)25(34)31(27)18-8-3-2-4-9-18/h2-15H,16H2,1H3/b22-15+.

What are the key properties of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 546.99 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).