(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
Formula:C20H11N2O5BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C20H11N2O5BrS |
| Smiles | [O-][N+](c(cc1)cc(Br)c1-c1ccc(/C=C(\C(N2c3ccccc3)=O)/SC2=O)o1)=O |
| InChI | InChI=1S/C20H11BrN2O5S/c21-16-10-13(23(26)27)6-8-15(16)17-9-7-14(28-17)11-18-19(24)22(20(25)29-18)12-4-2-1-3-5-12/h1-11H |
| InChIK | LCEHPXUWQGVJKN-UHFFFAOYSA-N |
| TotalMolweight | 471.286 |
| Molweight | 471.286 |
| MonoisotopicMass | 469.957204 |
| CLogP | 3.98 |
| CLogS | -7.386 |
| H Acceptors | 7 |
| TotalSurfaceArea | 299.27 |
| Relative PSA | 0.30625 |
| PolarSurfaceArea | 121.64 |
| Druglikeness | -2.6933 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
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