(5Z)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
Formula:C17H12N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H12N2O4S |
| Smiles | [O-][N+](c1ccc(CN(C(/C(/S2)=C/c3ccccc3)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C17H12N2O4S/c20-16-15(10-12-4-2-1-3-5-12)24-17(21)18(16)11-13-6-8-14(9-7-13)19(22)23/h1-10H,11H2 |
| InChIK | UABQQUDUUUKMGB-UHFFFAOYSA-N |
| TotalMolweight | 340.358 |
| Molweight | 340.358 |
| MonoisotopicMass | 340.051778 |
| CLogP | 2.2388 |
| CLogS | -4.57 |
| H Acceptors | 6 |
| TotalSurfaceArea | 244.95 |
| Relative PSA | 0.31655 |
| PolarSurfaceArea | 108.5 |
| Druglikeness | -0.69121 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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