(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
Formula:C16H9N2O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C16H9N2O5BrS |
| Smiles | [O-][N+](c1cc(/C=C(\C(N2c3ccccc3)=O)/SC2=O)cc(Br)c1O)=O |
| InChI | InChI=1S/C16H9BrN2O5S/c17-11-6-9(7-12(14(11)20)19(23)24)8-13-15(21)18(16(22)25-13)10-4-2-1-3-5-10/h1-8,20H |
| InChIK | FJUPIVQXNZZWPV-UHFFFAOYSA-N |
| TotalMolweight | 421.226 |
| Molweight | 421.226 |
| MonoisotopicMass | 419.941554 |
| CLogP | 2.6954 |
| CLogS | -5.63 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 256.17 |
| Relative PSA | 0.35383 |
| PolarSurfaceArea | 128.73 |
| Druglikeness | -3.6503 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off