About 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate
3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate (PubChem CID 2405659) has the molecular formula C18H12N3O4S2-
and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate.
Molecular Properties
| Compound Name | 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate |
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| PubChem CID | 2405659 |
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| Molecular Formula | C18H12N3O4S2- |
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| Molecular Weight | 398.45 g/mol |
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| Exact Mass | 398.03 |
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| IUPAC Name | 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate |
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| SMILES | O=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2cc3ccccc3o2)n1 |
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| InChI | InChI=1S/C18H13N3O4S2/c22-15(23)5-6-21-9-11(8-14-17(24)19-18(26)27-14)16(20-21)13-7-10-3-1-2-4-12(10)25-13/h1-4,7-9H,5-6H2,(H,22,23)(H,19,24,26)/p-1/b14-8- |
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| InChIKey | KSKLRICEYNPTDT-ZSOIEALJSA-M |
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| XLogP | 1.93 |
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| TPSA | 100.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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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 | 398.45 |
| LogP ≤ 5 | 1.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate (CID 2405659) is 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate is O=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?
The InChIKey is KSKLRICEYNPTDT-ZSOIEALJSA-M. The full InChI is InChI=1S/C18H13N3O4S2/c22-15(23)5-6-21-9-11(8-14-17(24)19-18(26)27-14)16(20-21)13-7-10-3-1-2-4-12(10)25-13/h1-4,7-9H,5-6H2,(H,22,23)(H,19,24,26)/p-1/b14-8-.
What are the key properties of 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate?
3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate has a molecular weight of 398.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 2405659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).