N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
Formula:C21H16N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide is a drug-like molecule.
| MolName | N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide |
| MolecularFormula | C21H16N2O5S |
| Smiles | O=C(CN(C(/C(/S1)=C\C=C\c2ccccc2)=O)C1=O)Nc(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H16N2O5S/c24-19(22-15-9-10-16-17(11-15)28-13-27-16)12-23-20(25)18(29-21(23)26)8-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,22,24) |
| InChIK | STKWOOXMVYTCQL-UHFFFAOYSA-N |
| TotalMolweight | 408.433 |
| Molweight | 408.433 |
| MonoisotopicMass | 408.077993 |
| CLogP | 3.3027 |
| CLogS | -5.084 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 297.25 |
| Relative PSA | 0.30823 |
| PolarSurfaceArea | 110.24 |
| Druglikeness | 5.2584 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide | 2 - N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
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