3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one

C28H23N4O5S+ — CID 53291027

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

3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 53291027) has the molecular formula C28H23N4O5S+ and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
• PubChem CID: 53291027
• Molecular Formula: C28H23N4O5S+
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
• SMILES: COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSC2=N/C(=C/c3ccc(C)cc3)C(=O)N2c2ccccc2)cc1
• InChI: InChI=1S/C28H22N4O5S/c1-18-8-10-19(11-9-18)16-23-26(34)31(20-6-4-3-5-7-20)28(29-23)38-17-24(33)25-27(35)37-30-32(25)21-12-14-22(36-2)15-13-21/h3-16H,17H2,1-2H3/p+1/b23-16+
• InChIKey: WLDIFXPTBNLWEM-XQNSMLJCSA-O
• XLogP: 3.92
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
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 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one?

The IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one (CID 53291027) is 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one.

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

The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSC2=N/C(=C/c3ccc(C)cc3)C(=O)N2c2ccccc2)cc1.

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

The InChIKey is WLDIFXPTBNLWEM-XQNSMLJCSA-O. The full InChI is InChI=1S/C28H22N4O5S/c1-18-8-10-19(11-9-18)16-23-26(34)31(20-6-4-3-5-7-20)28(29-23)38-17-24(33)25-27(35)37-30-32(25)21-12-14-22(36-2)15-13-21/h3-16H,17H2,1-2H3/p+1/b23-16+.

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

3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 527.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53291027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).