About (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
(2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 18874937) has the molecular formula C21H18FN3O3S
and a molecular weight of 411.46 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
Molecular Properties
| Compound Name | (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide |
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| PubChem CID | 18874937 |
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| Molecular Formula | C21H18FN3O3S |
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| Molecular Weight | 411.46 g/mol |
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| Exact Mass | 411.11 |
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| IUPAC Name | (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide |
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| SMILES | CNC(=O)/C(C#N)=C1\SC(Cc2ccccc2F)C(=O)N1c1ccc(OC)cc1 |
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| InChI | InChI=1S/C21H18FN3O3S/c1-24-19(26)16(12-23)21-25(14-7-9-15(28-2)10-8-14)20(27)18(29-21)11-13-5-3-4-6-17(13)22/h3-10,18H,11H2,1-2H3,(H,24,26)/b21-16- |
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| InChIKey | GXGJTOXSEBHXGK-PGMHBOJBSA-N |
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| XLogP | 3.01 |
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| TPSA | 82.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 411.46 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 18874937) is (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CNC(=O)/C(C#N)=C1\SC(Cc2ccccc2F)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is GXGJTOXSEBHXGK-PGMHBOJBSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-24-19(26)16(12-23)21-25(14-7-9-15(28-2)10-8-14)20(27)18(29-21)11-13-5-3-4-6-17(13)22/h3-10,18H,11H2,1-2H3,(H,24,26)/b21-16-.
What are the key properties of (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 411.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 18874937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).