(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C26H28N4O3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C26H28N4O3S |
| Smiles | O=C(CN(C(/C(/S1)=C\c(cc2)ccc2N2CCCC2)=O)C1=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C26H28N4O3S/c31-24(29-16-14-28(15-17-29)21-6-2-1-3-7-21)19-30-25(32)23(34-26(30)33)18-20-8-10-22(11-9-20)27-12-4-5-13-27/h1-3,6-11,18H,4-5,12-17,19H2 |
| InChIK | AVLYZHRXEMCGMH-UHFFFAOYSA-N |
| TotalMolweight | 476.599 |
| Molweight | 476.599 |
| MonoisotopicMass | 476.188211 |
| CLogP | 3.1571 |
| CLogS | -4.328 |
| H Acceptors | 7 |
| TotalSurfaceArea | 353.01 |
| Relative PSA | 0.20059 |
| PolarSurfaceArea | 89.47 |
| Druglikeness | 7.6284 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amides | 2 |
| Amines | 2 |
| Aromatic Amines | 2 |
| StereoCon |
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1 - (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
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