5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
Formula:C19H15N2O5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C19H15N2O5BrS |
| Smiles | CCN(C(C(S1)=Cc(cc2)cc(Br)c2OCc(cc2)ccc2[N+]([O-])=O)=O)C1=O |
| InChI | InChI=1S/C19H15BrN2O5S/c1-2-21-18(23)17(28-19(21)24)10-13-5-8-16(15(20)9-13)27-11-12-3-6-14(7-4-12)22(25)26/h3-10H,2,11H2,1H3 |
| InChIK | CFYNABZGCJCYLZ-UHFFFAOYSA-N |
| TotalMolweight | 463.307 |
| Molweight | 463.307 |
| MonoisotopicMass | 461.988504 |
| CLogP | 3.3003 |
| CLogS | -5.722 |
| H Acceptors | 7 |
| TotalSurfaceArea | 299.6 |
| Relative PSA | 0.29219 |
| PolarSurfaceArea | 117.73 |
| Druglikeness | -2.6037 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione | 2 - 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
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