About (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88545667) has the molecular formula C27H32N2O2S3
and a molecular weight of 512.77 g/mol. Its IUPAC name is (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 88545667 |
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| Molecular Formula | C27H32N2O2S3 |
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| Molecular Weight | 512.77 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | COc1cccc(-c2cc(CCCCCN)c(/C=C3/SC(=S)N(C4CC5CCC4C5)C3=O)s2)c1 |
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| InChI | InChI=1S/C27H32N2O2S3/c1-31-21-8-5-7-19(14-21)23-15-20(6-3-2-4-11-28)24(33-23)16-25-26(30)29(27(32)34-25)22-13-17-9-10-18(22)12-17/h5,7-8,14-18,22H,2-4,6,9-13,28H2,1H3/b25-16+ |
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| InChIKey | RVLILDBQIJMPPB-PCLIKHOPSA-N |
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| XLogP | 6.49 |
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| TPSA | 55.56 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.77 |
| LogP ≤ 5 | 6.49 |
| 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 (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88545667) is (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCCCN)c(/C=C3/SC(=S)N(C4CC5CCC4C5)C3=O)s2)c1.
What is the InChIKey of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RVLILDBQIJMPPB-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H32N2O2S3/c1-31-21-8-5-7-19(14-21)23-15-20(6-3-2-4-11-28)24(33-23)16-25-26(30)29(27(32)34-25)22-13-17-9-10-18(22)12-17/h5,7-8,14-18,22H,2-4,6,9-13,28H2,1H3/b25-16+.
What are the key properties of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.77 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88545667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).