(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C28H25N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C28H25N3O4S |
| Smiles | O=C(CN(C(/C(/S1)=C\c2cc(Oc3ccccc3)ccc2)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C28H25N3O4S/c32-26(30-16-14-29(15-17-30)22-9-3-1-4-10-22)20-31-27(33)25(36-28(31)34)19-21-8-7-13-24(18-21)35-23-11-5-2-6-12-23/h1-13,18-19H,14-17,20H2 |
| InChIK | WZONYPUGLLSXKR-UHFFFAOYSA-N |
| TotalMolweight | 499.59 |
| Molweight | 499.59 |
| MonoisotopicMass | 499.156577 |
| CLogP | 4.0617 |
| CLogS | -5.903 |
| H Acceptors | 7 |
| TotalSurfaceArea | 370.93 |
| Relative PSA | 0.20829 |
| PolarSurfaceArea | 95.46 |
| Druglikeness | 7.9235 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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