About 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53290219) has the molecular formula C29H22N4O5S
and a molecular weight of 538.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate |
|---|
| PubChem CID | 53290219 |
|---|
| Molecular Formula | C29H22N4O5S |
|---|
| Molecular Weight | 538.59 g/mol |
|---|
| Exact Mass | 538.13 |
|---|
| IUPAC Name | 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate |
|---|
| SMILES | COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C29H22N4O5S/c1-37-23-17-15-22(16-18-23)33-26(28(36)38-31-33)25(34)19-39-29-30-24(14-8-11-20-9-4-2-5-10-20)27(35)32(29)21-12-6-3-7-13-21/h2-18H,19H2,1H3/b11-8+,24-14+ |
|---|
| InChIKey | CPNIFZXNWBDHNL-AGPUXGRSSA-N |
|---|
| XLogP | 3.95 |
|---|
| TPSA | 111.94 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 538.59 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 0 |
| 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'} |
|---|
Analyze 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53290219) is 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]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-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is CPNIFZXNWBDHNL-AGPUXGRSSA-N. The full InChI is InChI=1S/C29H22N4O5S/c1-37-23-17-15-22(16-18-23)33-26(28(36)38-31-33)25(34)19-39-29-30-24(14-8-11-20-9-4-2-5-10-20)27(35)32(29)21-12-6-3-7-13-21/h2-18H,19H2,1H3/b11-8+,24-14+.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 538.59 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).