About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-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-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54770183) has the molecular formula C31H36F3N3O3S2
and a molecular weight of 619.78 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-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-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 54770183 |
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| Molecular Formula | C31H36F3N3O3S2 |
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| Molecular Weight | 619.78 g/mol |
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| Exact Mass | 619.22 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-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)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2 |
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| InChI | InChI=1S/C31H36F3N3O3S2/c32-31(33,34)40-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-36-14-11-35-12-15-36)27(39-26)19-28-29(38)37(30(41)42-28)25-17-20-5-6-22(25)16-20/h7-10,18-20,22,25,35H,1-6,11-17H2/b28-19- |
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| InChIKey | WLKYDXVZCZMRAV-USHMODERSA-N |
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| XLogP | 6.85 |
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| TPSA | 57.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 619.78 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-piperazin-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-piperazin-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-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54770183) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-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-piperazin-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-piperazin-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)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WLKYDXVZCZMRAV-USHMODERSA-N. The full InChI is InChI=1S/C31H36F3N3O3S2/c32-31(33,34)40-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-36-14-11-35-12-15-36)27(39-26)19-28-29(38)37(30(41)42-28)25-17-20-5-6-22(25)16-20/h7-10,18-20,22,25,35H,1-6,11-17H2/b28-19-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-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-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 619.78 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(5-piperazin-1-ylpentyl)-5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54770183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).