About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491579) has the molecular formula C29H34ClN3OS2
and a molecular weight of 540.20 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-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-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 89491579 |
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| Molecular Formula | C29H34ClN3OS2 |
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| Molecular Weight | 540.20 g/mol |
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| Exact Mass | 539.18 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCN2CCCCC2)SC(=S)N1C1CC2CCC1C2 |
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| InChI | InChI=1S/C29H34ClN3OS2/c30-23-10-8-20(9-11-23)24-17-21(5-4-14-32-12-2-1-3-13-32)25(31-24)18-27-28(34)33(29(35)36-27)26-16-19-6-7-22(26)15-19/h8-11,17-19,22,26,31H,1-7,12-16H2/b27-18- |
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| InChIKey | MHUBRCZOMPWYIH-IMRQLAEWSA-N |
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| XLogP | 7.14 |
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| TPSA | 39.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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 | 540.20 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-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-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-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-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491579) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-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-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-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-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCN2CCCCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MHUBRCZOMPWYIH-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H34ClN3OS2/c30-23-10-8-20(9-11-23)24-17-21(5-4-14-32-12-2-1-3-13-32)25(31-24)18-27-28(34)33(29(35)36-27)26-16-19-6-7-22(26)15-19/h8-11,17-19,22,26,31H,1-7,12-16H2/b27-18-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 540.20 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).