(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
Formula:C17H12N3O4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C17H12N3O4BrS |
| Smiles | [O-][N+](c1ccc(COc(cc2)c(/C=C(\C(N3)=O)/NC3=S)cc2Br)cc1)=O |
| InChI | InChI=1S/C17H12BrN3O4S/c18-12-3-6-15(11(7-12)8-14-16(22)20-17(26)19-14)25-9-10-1-4-13(5-2-10)21(23)24/h1-8H,9H2,(H2,19,20,22,26) |
| InChIK | MBDVSOXLTWOOHI-UHFFFAOYSA-N |
| TotalMolweight | 434.269 |
| Molweight | 434.269 |
| MonoisotopicMass | 432.973188 |
| CLogP | 2.3805 |
| CLogS | -5.455 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 283.67 |
| Relative PSA | 0.36796 |
| PolarSurfaceArea | 128.27 |
| Druglikeness | -4.8664 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
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