(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
Formula:C14H9N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C14H9N3O4S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=C(\C(N2)=O)/NC2=S)o1)=O |
| InChI | InChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-5-6-12(21-10)8-1-3-9(4-2-8)17(19)20/h1-7H,(H2,15,16,18,22) |
| InChIK | DTECYEKXRKVIQZ-UHFFFAOYSA-N |
| TotalMolweight | 315.308 |
| Molweight | 315.308 |
| MonoisotopicMass | 315.031377 |
| CLogP | 1.2461 |
| CLogS | -4.74 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 230.97 |
| Relative PSA | 0.46971 |
| PolarSurfaceArea | 132.18 |
| Druglikeness | -1.8448 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
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