(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
Formula:C26H28N4O4S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5E)-5-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C26H28N4O4S |
| Smiles | O=C(CN(C(/C(/S1)=C\c(cc2)ccc2N2CCOCC2)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C26H28N4O4S/c31-24(29-12-10-27(11-13-29)21-4-2-1-3-5-21)19-30-25(32)23(35-26(30)33)18-20-6-8-22(9-7-20)28-14-16-34-17-15-28/h1-9,18H,10-17,19H2 |
| InChIK | AQTAVZBCCFNJLS-UHFFFAOYSA-N |
| TotalMolweight | 492.598 |
| Molweight | 492.598 |
| MonoisotopicMass | 492.183126 |
| CLogP | 2.3351 |
| CLogS | -3.709 |
| H Acceptors | 8 |
| TotalSurfaceArea | 363.01 |
| Relative PSA | 0.22261 |
| PolarSurfaceArea | 98.7 |
| Druglikeness | 6.9325 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Amines | 2 |
| Aromatic Amines | 2 |
| StereoCon |
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1 - (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
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