(5Z)-5-benzylidene-3-[[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
Formula:C21H19N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-benzylidene-3-[[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-benzylidene-3-[[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H19N4O4ClS |
| Smiles | [O-][N+](c1cccc(Cl)c1N1CCN(CN(C(/C(/S2)=C/c3ccccc3)=O)C2=O)CC1)=O |
| InChI | InChI=1S/C21H19ClN4O4S/c22-16-7-4-8-17(26(29)30)19(16)24-11-9-23(10-12-24)14-25-20(27)18(31-21(25)28)13-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2 |
| InChIK | WXCZPCRQUKWHSP-UHFFFAOYSA-N |
| TotalMolweight | 458.925 |
| Molweight | 458.925 |
| MonoisotopicMass | 458.081553 |
| CLogP | 1.793 |
| CLogS | -5.349 |
| H Acceptors | 8 |
| TotalSurfaceArea | 322.51 |
| Relative PSA | 0.26244 |
| PolarSurfaceArea | 114.98 |
| Druglikeness | 1.7592 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-benzylidene-3-[[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-benzylidene-3-[[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
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