2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

C25H26N5O6S+ — CID 53295695

About 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53295695) has the molecular formula C25H26N5O6S+ and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
• PubChem CID: 53295695
• Molecular Formula: C25H26N5O6S+
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
• SMILES: COCC[n+]1cc(NC(=O)CSC2=N/C(=C/c3cccc(OC)c3OC)C(=O)N2c2ccccc2)on1
• InChI: InChI=1S/C25H25N5O6S/c1-33-13-12-29-15-22(36-28-29)27-21(31)16-37-25-26-19(24(32)30(25)18-9-5-4-6-10-18)14-17-8-7-11-20(34-2)23(17)35-3/h4-11,14-15H,12-13,16H2,1-3H3/p+1/b19-14+
• InChIKey: UISKPVJDJPLXPW-XMHGGMMESA-O
• XLogP: 2.74
• TPSA: 119.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

The IUPAC name of 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53295695) is 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.

What is the SMILES notation for 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

The canonical SMILES for 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is COCC[n+]1cc(NC(=O)CSC2=N/C(=C/c3cccc(OC)c3OC)C(=O)N2c2ccccc2)on1.

What is the InChIKey of 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

The InChIKey is UISKPVJDJPLXPW-XMHGGMMESA-O. The full InChI is InChI=1S/C25H25N5O6S/c1-33-13-12-29-15-22(36-28-29)27-21(31)16-37-25-26-19(24(32)30(25)18-9-5-4-6-10-18)14-17-8-7-11-20(34-2)23(17)35-3/h4-11,14-15H,12-13,16H2,1-3H3/p+1/b19-14+.

What are the key properties of 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 524.58 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53295695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).