(5Z)-3-(4-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
Formula:C20H12N3O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-3-(4-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(4-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C20H12N3O4BrS |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=C(/C(N2c(cc3)ccc3Br)=O)\NC2=S)o1)=O |
| InChI | InChI=1S/C20H12BrN3O4S/c21-12-5-7-13(8-6-12)23-19(25)16(22-20(23)29)11-14-9-10-18(28-14)15-3-1-2-4-17(15)24(26)27/h1-11H,(H,22,29) |
| InChIK | YTEKKLQIJYAKET-UHFFFAOYSA-N |
| TotalMolweight | 470.302 |
| Molweight | 470.302 |
| MonoisotopicMass | 468.973188 |
| CLogP | 3.7194 |
| CLogS | -7.057 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 308.2 |
| Relative PSA | 0.32635 |
| PolarSurfaceArea | 123.39 |
| Druglikeness | -3.0818 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-3-(4-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one | 2 - (5Z)-3-(4-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
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