3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate

C29H25N5O4S — CID 53296887

About 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate

3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53296887) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
• PubChem CID: 53296887
• Molecular Formula: C29H25N5O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.16
• IUPAC Name: 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
• SMILES: C[n+]1noc([O-])c1CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C29H25N5O4S/c1-32-25(28(37)38-31-32)19-33-24(27(36)34(29(33)39)23-10-6-3-7-11-23)18-26(35)30-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20/h2-17,24H,18-19H2,1H3,(H-,30,31,35,37)/b13-12+
• InChIKey: RVEUANPZXYWKAK-OUKQBFOZSA-N
• XLogP: 3.27
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate (CID 53296887) is 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(/C=C/c2ccccc2)cc1.

What is the InChIKey of 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?

The InChIKey is RVEUANPZXYWKAK-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-32-25(28(37)38-31-32)19-33-24(27(36)34(29(33)39)23-10-6-3-7-11-23)18-26(35)30-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20/h2-17,24H,18-19H2,1H3,(H-,30,31,35,37)/b13-12+.

What are the key properties of 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?

3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 539.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).