(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
Formula:C16H10N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C16H10N4O6S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cccc(/C=C(\C(N2)=O)/NC2=S)c1)=O |
| InChI | InChI=1S/C16H10N4O6S/c21-15-12(17-16(27)18-15)7-9-2-1-3-11(6-9)26-14-5-4-10(19(22)23)8-13(14)20(24)25/h1-8H,(H2,17,18,21,27) |
| InChIK | HUFKRHZQKCUAPG-UHFFFAOYSA-N |
| TotalMolweight | 386.343 |
| Molweight | 386.343 |
| MonoisotopicMass | 386.032106 |
| CLogP | 0.7812 |
| CLogS | -6.037 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 274.95 |
| Relative PSA | 0.49027 |
| PolarSurfaceArea | 174.09 |
| Druglikeness | -2.9338 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
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