About 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile (PubChem CID 3453406) has the molecular formula C23H18F2N2O4S
and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile.
Molecular Properties
| Compound Name | 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile |
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| PubChem CID | 3453406 |
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| Molecular Formula | C23H18F2N2O4S |
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| Molecular Weight | 456.47 g/mol |
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| Exact Mass | 456.10 |
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| IUPAC Name | 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile |
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| SMILES | COCCn1c(=C(C#N)C(=O)c2ccccc2)sc(=Cc2ccccc2OC(F)F)c1=O |
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| InChI | InChI=1S/C23H18F2N2O4S/c1-30-12-11-27-21(29)19(13-16-9-5-6-10-18(16)31-23(24)25)32-22(27)17(14-26)20(28)15-7-3-2-4-8-15/h2-10,13,23H,11-12H2,1H3 |
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| InChIKey | QDGIDEOENZOXGP-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 81.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.47 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile (CID 3453406) is 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is COCCn1c(=C(C#N)C(=O)c2ccccc2)sc(=Cc2ccccc2OC(F)F)c1=O.
What is the InChIKey of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
The InChIKey is QDGIDEOENZOXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4S/c1-30-12-11-27-21(29)19(13-16-9-5-6-10-18(16)31-23(24)25)32-22(27)17(14-26)20(28)15-7-3-2-4-8-15/h2-10,13,23H,11-12H2,1H3.
What are the key properties of 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile has a molecular weight of 456.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 3453406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).