About (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485224) has the molecular formula C28H32FN3O2S2
and a molecular weight of 525.72 g/mol. Its IUPAC name is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| PubChem CID | 89485224 |
|---|
| Molecular Formula | C28H32FN3O2S2 |
|---|
| Molecular Weight | 525.72 g/mol |
|---|
| Exact Mass | 525.19 |
|---|
| IUPAC Name | (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
|---|
| SMILES | O=C1/C(=C\c2oc(-c3ccc(F)cc3)cc2CCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2 |
|---|
| InChI | InChI=1S/C28H32FN3O2S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-11-31-12-9-30-10-13-31)25(34-24)17-26-27(33)32(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23,30H,1-4,9-15H2/b26-17+ |
|---|
| InChIKey | IPZYGPZGJZGBPL-YZSQISJMSA-N |
|---|
| XLogP | 5.31 |
|---|
| TPSA | 48.72 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 525.72 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-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 (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485224) is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2oc(-c3ccc(F)cc3)cc2CCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IPZYGPZGJZGBPL-YZSQISJMSA-N. The full InChI is InChI=1S/C28H32FN3O2S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-11-31-12-9-30-10-13-31)25(34-24)17-26-27(33)32(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23,30H,1-4,9-15H2/b26-17+.
What are the key properties of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 525.72 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-piperazin-1-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).