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

C26H17ClN4O4S — CID 53291008

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

4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53291008) has the molecular formula C26H17ClN4O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53291008
• Molecular Formula: C26H17ClN4O4S
• Molecular Weight: 516.97 g/mol
• Exact Mass: 516.07
• IUPAC Name: 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate
• SMILES: O=C(CSC1=N/C(=C/c2ccccc2Cl)C(=O)N1c1ccccc1)c1c([O-])on[n+]1-c1ccccc1
• InChI: InChI=1S/C26H17ClN4O4S/c27-20-14-8-7-9-17(20)15-21-24(33)30(18-10-3-1-4-11-18)26(28-21)36-16-22(32)23-25(34)35-29-31(23)19-12-5-2-6-13-19/h1-15H,16H2/b21-15+
• InChIKey: VVSHFBGFEHVBAW-RCCKNPSSSA-N
• XLogP: 4.04
• TPSA: 102.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53291008) is 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-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-phenyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate is O=C(CSC1=N/C(=C/c2ccccc2Cl)C(=O)N1c1ccccc1)c1c([O-])on[n+]1-c1ccccc1.

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

The InChIKey is VVSHFBGFEHVBAW-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H17ClN4O4S/c27-20-14-8-7-9-17(20)15-21-24(33)30(18-10-3-1-4-11-18)26(28-21)36-16-22(32)23-25(34)35-29-31(23)19-12-5-2-6-13-19/h1-15H,16H2/b21-15+.

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

4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 516.97 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).