3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate

C26H19N5O5S — CID 53291024

About 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53291024) has the molecular formula C26H19N5O5S and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
• PubChem CID: 53291024
• Molecular Formula: C26H19N5O5S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.11
• IUPAC Name: 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
• SMILES: COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3cccnc3)C(=O)N2c2ccccc2)cc1
• InChI: InChI=1S/C26H19N5O5S/c1-35-20-11-9-19(10-12-20)31-23(25(34)36-29-31)22(32)16-37-26-28-21(14-17-6-5-13-27-15-17)24(33)30(26)18-7-3-2-4-8-18/h2-15H,16H2,1H3/b21-14+
• InChIKey: BXDXETDHPQYFFD-KGENOOAVSA-N
• XLogP: 2.79
• TPSA: 124.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
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 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53291024) is 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3cccnc3)C(=O)N2c2ccccc2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?

The InChIKey is BXDXETDHPQYFFD-KGENOOAVSA-N. The full InChI is InChI=1S/C26H19N5O5S/c1-35-20-11-9-19(10-12-20)31-23(25(34)36-29-31)22(32)16-37-26-28-21(14-17-6-5-13-27-15-17)24(33)30(26)18-7-3-2-4-8-18/h2-15H,16H2,1H3/b21-14+.

What are the key properties of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?

3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 513.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).