(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
Formula:C19H21N3O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C19H21N3O6S2 |
| Smiles | [O-][N+](c(cc(/C=C(/C(N1CC(N2CCCCC2)=O)=O)\SC1=O)cc1)c1SCCO)=O |
| InChI | InChI=1S/C19H21N3O6S2/c23-8-9-29-15-5-4-13(10-14(15)22(27)28)11-16-18(25)21(19(26)30-16)12-17(24)20-6-2-1-3-7-20/h4-5,10-11,23H,1-3,6-9,12H2 |
| InChIK | FDQNWIYBDPZIAW-UHFFFAOYSA-N |
| TotalMolweight | 451.523 |
| Molweight | 451.523 |
| MonoisotopicMass | 451.087177 |
| CLogP | 1.3514 |
| CLogS | -4.181 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 319.9 |
| Relative PSA | 0.38987 |
| PolarSurfaceArea | 174.34 |
| Druglikeness | -1.9189 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
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