2-[(6E)-6-[(3-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-phenylacetamide
Formula:C20H14N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(6E)-6-[(3-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-phenylacetamide is a drug-like molecule.
| MolName | 2-[(6E)-6-[(3-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-phenylacetamide |
| MolecularFormula | C20H14N3O4S2 |
| Smiles | [O-][N+](c1cccc(/C=C2/Sc(scc3CC(Nc4ccccc4)=O)[n+]3C2=O)c1)=O |
| InChI | InChI=1S/C20H13N3O4S2/c24-18(21-14-6-2-1-3-7-14)11-16-12-28-20-22(16)19(25)17(29-20)10-13-5-4-8-15(9-13)23(26)27/h1-10,12H,11H2/p+1 |
| InChIK | OBPWJOUYMXHKPC-UHFFFAOYSA-O |
| TotalMolweight | 424.48 |
| Molweight | 424.48 |
| MonoisotopicMass | 424.042572 |
| CLogP | -0.7891 |
| CLogS | -5.718 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 299.11 |
| Relative PSA | 0.36298 |
| PolarSurfaceArea | 149.41 |
| Druglikeness | -2.1861 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(6E)-6-[(3-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-phenylacetamide | 2 - 2-[(6E)-6-[(3-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-phenylacetamide
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