(5E)-5-[(4-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
Formula:C25H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(4-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(4-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C25H21N3O5S |
| Smiles | O=C(CN(C(/C(/S1)=C\C2=COc(cccc3)c3C2=O)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C25H21N3O5S/c29-22(27-12-10-26(11-13-27)18-6-2-1-3-7-18)15-28-24(31)21(34-25(28)32)14-17-16-33-20-9-5-4-8-19(20)23(17)30/h1-9,14,16H,10-13,15H2 |
| InChIK | TYWZMLBIVITJIZ-UHFFFAOYSA-N |
| TotalMolweight | 475.524 |
| Molweight | 475.524 |
| MonoisotopicMass | 475.120192 |
| CLogP | 2.4218 |
| CLogS | -4.176 |
| H Acceptors | 8 |
| TotalSurfaceArea | 340.13 |
| Relative PSA | 0.26549 |
| PolarSurfaceArea | 112.53 |
| Druglikeness | 8.261 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (5E)-5-[(4-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(4-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
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