(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
Formula:C22H18N3O6ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C22H18N3O6ClS2 |
| Smiles | [O-][N+](c(cc(/C=C(/C(N1CC(N2CCOCC2)=O)=O)\SC1=O)cc1)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C22H18ClN3O6S2/c23-15-2-4-16(5-3-15)33-18-6-1-14(11-17(18)26(30)31)12-19-21(28)25(22(29)34-19)13-20(27)24-7-9-32-10-8-24/h1-6,11-12H,7-10,13H2 |
| InChIK | WCYLGRWUTOKJRF-UHFFFAOYSA-N |
| TotalMolweight | 519.985 |
| Molweight | 519.985 |
| MonoisotopicMass | 519.032554 |
| CLogP | 2.567 |
| CLogS | -5.241 |
| H Acceptors | 9 |
| TotalSurfaceArea | 357.45 |
| Relative PSA | 0.34024 |
| PolarSurfaceArea | 163.34 |
| Druglikeness | -0.62572 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
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