(5Z)-3-(2-oxo-2-piperidin-1-ylethyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C21H21N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-(2-oxo-2-piperidin-1-ylethyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-(2-oxo-2-piperidin-1-ylethyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H21N3O3S |
| Smiles | O=C(CN(C(/C(/S1)=C/c2cccn2-c2ccccc2)=O)C1=O)N1CCCCC1 |
| InChI | InChI=1S/C21H21N3O3S/c25-19(22-11-5-2-6-12-22)15-24-20(26)18(28-21(24)27)14-17-10-7-13-23(17)16-8-3-1-4-9-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2 |
| InChIK | PHMLFQUXGLTNFP-UHFFFAOYSA-N |
| TotalMolweight | 395.482 |
| Molweight | 395.482 |
| MonoisotopicMass | 395.130362 |
| CLogP | 2.4644 |
| CLogS | -5.485 |
| H Acceptors | 6 |
| TotalSurfaceArea | 293.83 |
| Relative PSA | 0.24021 |
| PolarSurfaceArea | 87.92 |
| Druglikeness | 3.3614 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (5Z)-3-(2-oxo-2-piperidin-1-ylethyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-(2-oxo-2-piperidin-1-ylethyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
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