About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88545660) has the molecular formula C28H31FN2O3S2
and a molecular weight of 526.70 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 88545660 |
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| Molecular Formula | C28H31FN2O3S2 |
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| Molecular Weight | 526.70 g/mol |
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| Exact Mass | 526.18 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2oc(-c3ccc(F)cc3)cc2CCCN2CCOCC2)SC(=S)N1C1CC2CCC1C2 |
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| InChI | InChI=1S/C28H31FN2O3S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-9-30-10-12-33-13-11-30)25(34-24)17-26-27(32)31(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23H,1-4,9-15H2/b26-17- |
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| InChIKey | MCCIBMUGKJTOAA-ONUIUJJFSA-N |
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| XLogP | 5.74 |
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| TPSA | 45.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.70 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 0 |
| 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'} |
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Analyze (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88545660) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2oc(-c3ccc(F)cc3)cc2CCCN2CCOCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MCCIBMUGKJTOAA-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H31FN2O3S2/c29-22-7-5-19(6-8-22)24-16-21(2-1-9-30-10-12-33-13-11-30)25(34-24)17-26-27(32)31(28(35)36-26)23-15-18-3-4-20(23)14-18/h5-8,16-18,20,23H,1-4,9-15H2/b26-17-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 526.70 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).