(5E)-3-phenacyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
Formula:C17H12N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-phenacyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-phenacyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H12N2O3S |
| Smiles | O=C(CN(C(/C(/S1)=C\c2cnccc2)=O)C1=O)c1ccccc1 |
| InChI | InChI=1S/C17H12N2O3S/c20-14(13-6-2-1-3-7-13)11-19-16(21)15(23-17(19)22)9-12-5-4-8-18-10-12/h1-10H,11H2 |
| InChIK | YOXLZNWLFFZMPV-UHFFFAOYSA-N |
| TotalMolweight | 324.359 |
| Molweight | 324.359 |
| MonoisotopicMass | 324.056863 |
| CLogP | 1.7013 |
| CLogS | -3.608 |
| H Acceptors | 5 |
| TotalSurfaceArea | 237.79 |
| Relative PSA | 0.29913 |
| PolarSurfaceArea | 92.64 |
| Druglikeness | 5.0547 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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