About 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4533359) has the molecular formula C27H24N4O2S
and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 4533359 |
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| Molecular Formula | C27H24N4O2S |
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| Molecular Weight | 468.58 g/mol |
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| Exact Mass | 468.16 |
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| IUPAC Name | 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one |
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| SMILES | Cc1ccnc(-n2c(C)cc(C=C3S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1 |
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| InChI | InChI=1S/C27H24N4O2S/c1-18-11-12-28-25(14-18)31-19(2)15-21(20(31)3)16-24-26(32)30(17-23-10-7-13-33-23)27(34-24)29-22-8-5-4-6-9-22/h4-16H,17H2,1-3H3/b24-16?,29-27- |
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| InChIKey | CKMRVKNPWCFQLU-LAVRLQIKSA-N |
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| XLogP | 6.19 |
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| TPSA | 63.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.58 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', '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 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 4533359) is 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is Cc1ccnc(-n2c(C)cc(C=C3S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1.
What is the InChIKey of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is CKMRVKNPWCFQLU-LAVRLQIKSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-18-11-12-28-25(14-18)31-19(2)15-21(20(31)3)16-24-26(32)30(17-23-10-7-13-33-23)27(34-24)29-22-8-5-4-6-9-22/h4-16H,17H2,1-3H3/b24-16?,29-27-.
What are the key properties of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 468.58 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4533359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).