About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491344) has the molecular formula C32H40ClN3OS2
and a molecular weight of 582.28 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)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)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 89491344 |
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| Molecular Formula | C32H40ClN3OS2 |
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| Molecular Weight | 582.28 g/mol |
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| Exact Mass | 581.23 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | Cn1c(-c2ccc(Cl)cc2)cc(CCCCCN2CCCCC2)c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O |
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| InChI | InChI=1S/C32H40ClN3OS2/c1-34-27(23-11-13-26(33)14-12-23)20-24(8-4-2-5-15-35-16-6-3-7-17-35)28(34)21-30-31(37)36(32(38)39-30)29-19-22-9-10-25(29)18-22/h11-14,20-22,25,29H,2-10,15-19H2,1H3/b30-21- |
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| InChIKey | UNWRWKJNMBGKLS-OFWBYEQRSA-N |
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| XLogP | 7.93 |
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| TPSA | 28.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.28 |
| LogP ≤ 5 | 7.93 |
| 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'} |
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Analyze (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)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)-1-methyl-3-(5-piperidin-1-ylpentyl)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)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491344) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)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)-1-methyl-3-(5-piperidin-1-ylpentyl)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)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1c(-c2ccc(Cl)cc2)cc(CCCCCN2CCCCC2)c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UNWRWKJNMBGKLS-OFWBYEQRSA-N. The full InChI is InChI=1S/C32H40ClN3OS2/c1-34-27(23-11-13-26(33)14-12-23)20-24(8-4-2-5-15-35-16-6-3-7-17-35)28(34)21-30-31(37)36(32(38)39-30)29-19-22-9-10-25(29)18-22/h11-14,20-22,25,29H,2-10,15-19H2,1H3/b30-21-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 582.28 g/mol, XLogP of 7.93, 9 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-(4-chlorophenyl)-1-methyl-3-(5-piperidin-1-ylpentyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).