(5E)-5-[(2-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:low
(5E)-5-[(2-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-[(2-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=Cc(cccc3)c3OC2=O)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C25H21N3O5S/c29-22(27-12-10-26(11-13-27)19-7-2-1-3-8-19)16-28-23(30)21(34-25(28)32)15-18-14-17-6-4-5-9-20(17)33-24(18)31/h1-9,14-15H,10-13,16H2 |
| InChIK | FJOVWKONOXZLIX-UHFFFAOYSA-N |
| TotalMolweight | 475.524 |
| Molweight | 475.524 |
| MonoisotopicMass | 475.120192 |
| CLogP | 2.5101 |
| CLogS | -3.888 |
| H Acceptors | 8 |
| TotalSurfaceArea | 340.13 |
| Relative PSA | 0.26549 |
| PolarSurfaceArea | 112.53 |
| Druglikeness | 8.0334 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| 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 |
Click to Load Molecule:
1 - (5E)-5-[(2-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(2-oxochromen-3-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off