About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485145) has the molecular formula C30H36ClN3OS3
and a molecular weight of 586.29 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)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-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 89485145 |
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| Molecular Formula | C30H36ClN3OS3 |
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| Molecular Weight | 586.29 g/mol |
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| Exact Mass | 585.17 |
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| IUPAC Name | (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2sc(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2 |
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| InChI | InChI=1S/C30H36ClN3OS3/c31-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-33-14-11-32-12-15-33)27(37-26)19-28-29(35)34(30(36)38-28)25-17-20-5-6-22(25)16-20/h7-10,18-20,22,25,32H,1-6,11-17H2/b28-19- |
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| InChIKey | HPTWEKXIAABKJH-USHMODERSA-N |
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| XLogP | 7.08 |
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| TPSA | 35.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 586.29 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)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-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)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-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485145) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)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-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)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-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2sc(-c3ccc(Cl)cc3)cc2CCCCCN2CCNCC2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HPTWEKXIAABKJH-USHMODERSA-N. The full InChI is InChI=1S/C30H36ClN3OS3/c31-24-9-7-21(8-10-24)26-18-23(4-2-1-3-13-33-14-11-32-12-15-33)27(37-26)19-28-29(35)34(30(36)38-28)25-17-20-5-6-22(25)16-20/h7-10,18-20,22,25,32H,1-6,11-17H2/b28-19-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 586.29 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 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-[[5-(4-chlorophenyl)-3-(5-piperazin-1-ylpentyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).