(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
Formula:C21H20N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H20N4O5S |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=C(/C(N2CC(N3CCCCC3)=O)=O)\SC2=O)ccc1)=O |
| InChI | InChI=1S/C21H20N4O5S/c26-19(22-10-2-1-3-11-22)14-24-20(27)18(31-21(24)28)13-17-5-4-12-23(17)15-6-8-16(9-7-15)25(29)30/h4-9,12-13H,1-3,10-11,14H2 |
| InChIK | HIFKSIQVKCWWGG-UHFFFAOYSA-N |
| TotalMolweight | 440.479 |
| Molweight | 440.479 |
| MonoisotopicMass | 440.115441 |
| CLogP | 1.5428 |
| CLogS | -5.945 |
| H Acceptors | 9 |
| TotalSurfaceArea | 317.5 |
| Relative PSA | 0.31811 |
| PolarSurfaceArea | 133.74 |
| Druglikeness | -1.6967 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
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