About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491714) has the molecular formula C32H37F3N2O3S2
and a molecular weight of 618.79 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 89491714 |
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| Molecular Formula | C32H37F3N2O3S2 |
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| Molecular Weight | 618.79 g/mol |
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| Exact Mass | 618.22 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2oc(-c3ccc(OC(F)(F)F)cc3)cc2CCCCCN2CCCCC2)SC(=S)N1C1CC2CCC1C2 |
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| InChI | InChI=1S/C32H37F3N2O3S2/c33-32(34,35)40-25-12-10-22(11-13-25)27-19-24(7-3-1-4-14-36-15-5-2-6-16-36)28(39-27)20-29-30(38)37(31(41)42-29)26-18-21-8-9-23(26)17-21/h10-13,19-21,23,26H,1-9,14-18H2/b29-20- |
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| InChIKey | AAVWBPVLFZVXTE-BRPDVVIDSA-N |
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| XLogP | 8.43 |
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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 | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.79 |
| LogP ≤ 5 | 8.43 |
| 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': 'Aliphatic_long_chain', '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-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]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-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491714) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]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-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2oc(-c3ccc(OC(F)(F)F)cc3)cc2CCCCCN2CCCCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AAVWBPVLFZVXTE-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H37F3N2O3S2/c33-32(34,35)40-25-12-10-22(11-13-25)27-19-24(7-3-1-4-14-36-15-5-2-6-16-36)28(39-27)20-29-30(38)37(31(41)42-29)26-18-21-8-9-23(26)17-21/h10-13,19-21,23,26H,1-9,14-18H2/b29-20-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 618.79 g/mol, XLogP of 8.43, 10 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-[[3-(5-piperidin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).