About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491505) has the molecular formula C31H33ClN2OS3
and a molecular weight of 581.27 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 89491505 |
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| Molecular Formula | C31H33ClN2OS3 |
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| Molecular Weight | 581.27 g/mol |
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| Exact Mass | 580.14 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2sc(-c3cccc(Cl)c3)cc2C#CCCCN2CCCCC2)SC(=S)N1C1CC2CCC1C2 |
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| InChI | InChI=1S/C31H33ClN2OS3/c32-25-10-7-9-23(18-25)27-19-24(8-3-1-4-13-33-14-5-2-6-15-33)28(37-27)20-29-30(35)34(31(36)38-29)26-17-21-11-12-22(26)16-21/h7,9-10,18-22,26H,1-2,4-6,11-17H2/b29-20- |
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| InChIKey | GTKPYPZPNHOIHJ-BRPDVVIDSA-N |
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| XLogP | 8.08 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.27 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-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-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491505) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-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-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2sc(-c3cccc(Cl)c3)cc2C#CCCCN2CCCCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GTKPYPZPNHOIHJ-BRPDVVIDSA-N. The full InChI is InChI=1S/C31H33ClN2OS3/c32-25-10-7-9-23(18-25)27-19-24(8-3-1-4-13-33-14-5-2-6-15-33)28(37-27)20-29-30(35)34(31(36)38-29)26-17-21-11-12-22(26)16-21/h7,9-10,18-22,26H,1-2,4-6,11-17H2/b29-20-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 581.27 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-chlorophenyl)-3-(5-piperidin-1-ylpent-1-ynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).