About (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1352367) has the molecular formula C24H22N2O3S2
and a molecular weight of 450.59 g/mol. Its IUPAC name is (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 1352367 |
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| Molecular Formula | C24H22N2O3S2 |
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| Molecular Weight | 450.59 g/mol |
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| Exact Mass | 450.11 |
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| IUPAC Name | (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | C=CCN1C(=O)/C(=C\c2cn(CCOc3cccc(OC)c3)c3ccccc23)SC1=S |
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| InChI | InChI=1S/C24H22N2O3S2/c1-3-11-26-23(27)22(31-24(26)30)14-17-16-25(21-10-5-4-9-20(17)21)12-13-29-19-8-6-7-18(15-19)28-2/h3-10,14-16H,1,11-13H2,2H3/b22-14+ |
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| InChIKey | KALMNBHJJFXEGB-HYARGMPZSA-N |
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| XLogP | 5.12 |
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| TPSA | 43.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.59 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1352367) is (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cn(CCOc3cccc(OC)c3)c3ccccc23)SC1=S.
What is the InChIKey of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KALMNBHJJFXEGB-HYARGMPZSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-3-11-26-23(27)22(31-24(26)30)14-17-16-25(21-10-5-4-9-20(17)21)12-13-29-19-8-6-7-18(15-19)28-2/h3-10,14-16H,1,11-13H2,2H3/b22-14+.
What are the key properties of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1352367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).