About (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17370411) has the molecular formula C21H16ClN3O2S2
and a molecular weight of 441.97 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 17370411 |
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| Molecular Formula | C21H16ClN3O2S2 |
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| Molecular Weight | 441.97 g/mol |
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| Exact Mass | 441.04 |
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| IUPAC Name | (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C2/SC(=S)NC2=O)cc1 |
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| InChI | InChI=1S/C21H16ClN3O2S2/c1-27-17-8-4-14(5-9-17)19-15(10-18-20(26)23-21(28)29-18)12-25(24-19)11-13-2-6-16(22)7-3-13/h2-10,12H,11H2,1H3,(H,23,26,28)/b18-10+ |
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| InChIKey | XFSTVGVXRSCETM-VCHYOVAHSA-N |
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| XLogP | 4.75 |
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| TPSA | 56.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 441.97 |
| LogP ≤ 5 | 4.75 |
| 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': '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-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17370411) is (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C2/SC(=S)NC2=O)cc1.
What is the InChIKey of (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XFSTVGVXRSCETM-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-27-17-8-4-14(5-9-17)19-15(10-18-20(26)23-21(28)29-18)12-25(24-19)11-13-2-6-16(22)7-3-13/h2-10,12H,11H2,1H3,(H,23,26,28)/b18-10+.
What are the key properties of (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.97 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17370411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).