About 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (PubChem CID 127053330) has the molecular formula C26H16FN3O3S2
and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid |
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| PubChem CID | 127053330 |
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| Molecular Formula | C26H16FN3O3S2 |
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| Molecular Weight | 501.56 g/mol |
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| Exact Mass | 501.06 |
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| IUPAC Name | 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid |
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| SMILES | O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cn4)C3=O)s2)c1 |
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| InChI | InChI=1S/C26H16FN3O3S2/c27-18-9-12-23(28-15-18)30-24(31)22(35-26(30)29-19-7-2-1-3-8-19)14-20-10-11-21(34-20)16-5-4-6-17(13-16)25(32)33/h1-15H,(H,32,33)/b22-14-,29-26- |
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| InChIKey | RXIYPFNFKRIDKX-BUGKFGNISA-N |
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| XLogP | 6.46 |
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| TPSA | 82.86 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.56 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (CID 127053330) is 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cn4)C3=O)s2)c1.
What is the InChIKey of 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The InChIKey is RXIYPFNFKRIDKX-BUGKFGNISA-N. The full InChI is InChI=1S/C26H16FN3O3S2/c27-18-9-12-23(28-15-18)30-24(31)22(35-26(30)29-19-7-2-1-3-8-19)14-20-10-11-21(34-20)16-5-4-6-17(13-16)25(32)33/h1-15H,(H,32,33)/b22-14-,29-26-.
What are the key properties of 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 501.56 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[3-(5-fluoro-2-pyridinyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 127053330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).