About 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 4110769) has the molecular formula C32H28N4OS
and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile |
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| PubChem CID | 4110769 |
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| Molecular Formula | C32H28N4OS |
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| Molecular Weight | 516.67 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile |
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| SMILES | Cc1c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N |
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| InChI | InChI=1S/C32H28N4OS/c1-22-28(27-17-9-10-18-29(27)35(22)21-24-12-6-5-11-23(24)20-33)19-30-31(37)36(26-15-7-8-16-26)32(38-30)34-25-13-3-2-4-14-25/h2-6,9-14,17-19,26H,7-8,15-16,21H2,1H3/b30-19?,34-32- |
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| InChIKey | MNXIPVHWKILTOE-VUNFSRAQSA-N |
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| XLogP | 7.42 |
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| TPSA | 61.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.67 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 4110769) is 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The InChIKey is MNXIPVHWKILTOE-VUNFSRAQSA-N. The full InChI is InChI=1S/C32H28N4OS/c1-22-28(27-17-9-10-18-29(27)35(22)21-24-12-6-5-11-23(24)20-33)19-30-31(37)36(26-15-7-8-16-26)32(38-30)34-25-13-3-2-4-14-25/h2-6,9-14,17-19,26H,7-8,15-16,21H2,1H3/b30-19?,34-32-.
What are the key properties of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 516.67 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 4110769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).