About (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one
(5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one (PubChem CID 23834869) has the molecular formula C26H28FN3O4S
and a molecular weight of 497.59 g/mol. Its IUPAC name is (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one |
|---|
| PubChem CID | 23834869 |
|---|
| Molecular Formula | C26H28FN3O4S |
|---|
| Molecular Weight | 497.59 g/mol |
|---|
| Exact Mass | 497.18 |
|---|
| IUPAC Name | (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one |
|---|
| SMILES | CCOc1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)N=C2SC(CC)C(=O)N2CCOCC2)cc1 |
|---|
| InChI | InChI=1S/C26H28FN3O4S/c1-3-23(25(32)29-13-15-33-16-14-29)35-26-28-22(17-18-5-7-19(27)8-6-18)24(31)30(26)20-9-11-21(12-10-20)34-4-2/h5-12,17,23H,3-4,13-16H2,1-2H3/b22-17- |
|---|
| InChIKey | YFVYSCBVBPULEC-XLNRJJMWSA-N |
|---|
| XLogP | 4.34 |
|---|
| TPSA | 71.44 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 497.59 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one 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 (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one?
The IUPAC name of (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one (CID 23834869) is (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one?
The canonical SMILES for (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one is CCOc1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)N=C2SC(CC)C(=O)N2CCOCC2)cc1.
What is the InChIKey of (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one?
The InChIKey is YFVYSCBVBPULEC-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-3-23(25(32)29-13-15-33-16-14-29)35-26-28-22(17-18-5-7-19(27)8-6-18)24(31)30(26)20-9-11-21(12-10-20)34-4-2/h5-12,17,23H,3-4,13-16H2,1-2H3/b22-17-.
What are the key properties of (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one?
(5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one has a molecular weight of 497.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylimidazol-4-one is sourced from PubChem (CID 23834869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).