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

C28H23N4O6S+ — CID 53290971

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

4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53290971) has the molecular formula C28H23N4O6S+ and a molecular weight of 543.58 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

• Compound Name: 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
• PubChem CID: 53290971
• Molecular Formula: C28H23N4O6S+
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.13
• IUPAC Name: 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
• SMILES: COc1cccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3-c3ccccc3)N(c3ccccc3)C2=O)c1OC
• InChI: InChI=1S/C28H22N4O6S/c1-36-23-15-9-10-18(25(23)37-2)16-21-26(34)31(19-11-5-3-6-12-19)28(29-21)39-17-22(33)24-27(35)38-30-32(24)20-13-7-4-8-14-20/h3-16H,17H2,1-2H3/p+1/b21-16+
• InChIKey: YFIGBABOPYCBCO-LTGZKZEYSA-O
• XLogP: 3.62
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
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-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?

The IUPAC name of 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 53290971) is 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

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

The canonical SMILES for 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is COc1cccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3-c3ccccc3)N(c3ccccc3)C2=O)c1OC.

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

The InChIKey is YFIGBABOPYCBCO-LTGZKZEYSA-O. The full InChI is InChI=1S/C28H22N4O6S/c1-36-23-15-9-10-18(25(23)37-2)16-21-26(34)31(19-11-5-3-6-12-19)28(29-21)39-17-22(33)24-27(35)38-30-32(24)20-13-7-4-8-14-20/h3-16H,17H2,1-2H3/p+1/b21-16+.

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

4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 543.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).