About (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88875698) has the molecular formula C25H28N2O4S2
and a molecular weight of 484.64 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 88875698 |
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| Molecular Formula | C25H28N2O4S2 |
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| Molecular Weight | 484.64 g/mol |
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| Exact Mass | 484.15 |
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| IUPAC Name | (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | COc1cc(O)cc(-c2cc(CCCN)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1 |
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| InChI | InChI=1S/C25H28N2O4S2/c1-30-19-10-17(9-18(28)12-19)21-11-16(3-2-6-26)22(31-21)13-23-24(29)27(25(32)33-23)20-8-14-4-5-15(20)7-14/h9-15,20,28H,2-8,26H2,1H3/b23-13- |
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| InChIKey | ZAPVXQMXGUUJML-QRVIBDJDSA-N |
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| XLogP | 4.94 |
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| TPSA | 88.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.64 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-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 (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88875698) is (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(O)cc(-c2cc(CCCN)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.
What is the InChIKey of (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZAPVXQMXGUUJML-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-30-19-10-17(9-18(28)12-19)21-11-16(3-2-6-26)22(31-21)13-23-24(29)27(25(32)33-23)20-8-14-4-5-15(20)7-14/h9-15,20,28H,2-8,26H2,1H3/b23-13-.
What are the key properties of (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88875698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).