About 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 90843126) has the molecular formula C23H15FN4OS2
and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one |
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| PubChem CID | 90843126 |
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| Molecular Formula | C23H15FN4OS2 |
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| Molecular Weight | 446.53 g/mol |
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| Exact Mass | 446.07 |
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| IUPAC Name | 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one |
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| SMILES | [H]/N=C1\SC(=CC2=CC(c3ccccc3)N=C2c2ccc(F)cc2)C(=O)N1c1nccs1 |
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| InChI | InChI=1S/C23H15FN4OS2/c24-17-8-6-15(7-9-17)20-16(12-18(27-20)14-4-2-1-3-5-14)13-19-21(29)28(22(25)31-19)23-26-10-11-30-23/h1-13,18,25H/b19-13?,25-22- |
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| InChIKey | VVXURKATLDTDIT-ILWGIXHPSA-N |
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| XLogP | 5.35 |
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| TPSA | 69.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 446.53 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (CID 90843126) is 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\SC(=CC2=CC(c3ccccc3)N=C2c2ccc(F)cc2)C(=O)N1c1nccs1.
What is the InChIKey of 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is VVXURKATLDTDIT-ILWGIXHPSA-N. The full InChI is InChI=1S/C23H15FN4OS2/c24-17-8-6-15(7-9-17)20-16(12-18(27-20)14-4-2-1-3-5-14)13-19-21(29)28(22(25)31-19)23-26-10-11-30-23/h1-13,18,25H/b19-13?,25-22-.
What are the key properties of 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 90843126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).