N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
Formula:C18H10N3O5Cl3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide is not a drug-like molecule.
| MolName | N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide |
| MolecularFormula | C18H10N3O5Cl3S2 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N2NC(COc(c(Cl)c3)cc(Cl)c3Cl)=O)=O)\SC2=S)cc1)=O |
| InChI | InChI=1S/C18H10Cl3N3O5S2/c19-11-6-13(21)14(7-12(11)20)29-8-16(25)22-23-17(26)15(31-18(23)30)5-9-1-3-10(4-2-9)24(27)28/h1-7H,8H2,(H,22,25) |
| InChIK | LEGLOMPIJVJLQA-UHFFFAOYSA-N |
| TotalMolweight | 518.784 |
| Molweight | 518.784 |
| MonoisotopicMass | 516.912743 |
| CLogP | 1.9425 |
| CLogS | -7.132 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 345.38 |
| Relative PSA | 0.36771 |
| PolarSurfaceArea | 161.85 |
| Druglikeness | -1.0452 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide | 2 - N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
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