(5E)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
Formula:C15H10N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C15H10N4O4S |
| Smiles | [O-][N+](c(cc1)cnc1Oc1ccc(/C=C(\C(N2)=O)/NC2=S)cc1)=O |
| InChI | InChI=1S/C15H10N4O4S/c20-14-12(17-15(24)18-14)7-9-1-4-11(5-2-9)23-13-6-3-10(8-16-13)19(21)22/h1-8H,(H2,17,18,20,24) |
| InChIK | URTRHGOPPVBPKF-UHFFFAOYSA-N |
| TotalMolweight | 342.334 |
| Molweight | 342.334 |
| MonoisotopicMass | 342.042276 |
| CLogP | 1.0533 |
| CLogS | -5.307 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 250.04 |
| Relative PSA | 0.46133 |
| PolarSurfaceArea | 141.16 |
| Druglikeness | -2.9338 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
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