About (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 2428636) has the molecular formula C31H25ClN4O2S
and a molecular weight of 553.09 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
Molecular Properties
| Compound Name | (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile |
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| PubChem CID | 2428636 |
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| Molecular Formula | C31H25ClN4O2S |
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| Molecular Weight | 553.09 g/mol |
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| Exact Mass | 552.14 |
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| IUPAC Name | (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile |
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| SMILES | CCn1c2ccccc2c2cc(-n3c(=O)/c(=C\c4ccc(Cl)cc4)s/c3=C(/C#N)C(=O)N3CCCC3)ccc21 |
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| InChI | InChI=1S/C31H25ClN4O2S/c1-2-35-26-8-4-3-7-23(26)24-18-22(13-14-27(24)35)36-30(38)28(17-20-9-11-21(32)12-10-20)39-31(36)25(19-33)29(37)34-15-5-6-16-34/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3/b28-17+,31-25- |
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| InChIKey | UOPYEFLPXYTBFZ-YLJYHGGMSA-N |
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| XLogP | 4.81 |
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| TPSA | 71.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.09 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 2428636) is (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is CCn1c2ccccc2c2cc(-n3c(=O)/c(=C\c4ccc(Cl)cc4)s/c3=C(/C#N)C(=O)N3CCCC3)ccc21.
What is the InChIKey of (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is UOPYEFLPXYTBFZ-YLJYHGGMSA-N. The full InChI is InChI=1S/C31H25ClN4O2S/c1-2-35-26-8-4-3-7-23(26)24-18-22(13-14-27(24)35)36-30(38)28(17-20-9-11-21(32)12-10-20)39-31(36)25(19-33)29(37)34-15-5-6-16-34/h3-4,7-14,17-18H,2,5-6,15-16H2,1H3/b28-17+,31-25-.
What are the key properties of (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 553.09 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(9-ethylcarbazol-3-yl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 2428636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).