(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
Formula:C21H13N3O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C21H13N3O3S2 |
| Smiles | O=C(/C(/SC1=O)=C\c(o2)ccc2Sc2nc(cccc3)c3[nH]2)N1c1ccccc1 |
| InChI | InChI=1S/C21H13N3O3S2/c25-19-17(28-21(26)24(19)13-6-2-1-3-7-13)12-14-10-11-18(27-14)29-20-22-15-8-4-5-9-16(15)23-20/h1-12H,(H,22,23) |
| InChIK | JIFWMHSQZZDNIB-UHFFFAOYSA-N |
| TotalMolweight | 419.484 |
| Molweight | 419.484 |
| MonoisotopicMass | 419.039832 |
| CLogP | 4.1864 |
| CLogS | -5.843 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 297.39 |
| Relative PSA | 0.34863 |
| PolarSurfaceArea | 129.8 |
| Druglikeness | 4.4317 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
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