(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C24H15N2O3BrFIS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is not a drug-like molecule.
| MolName | (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C24H15N2O3BrFIS |
| Smiles | O=C(/C(/C(N1c(cc2)ccc2F)=O)=C\c(cc(cc2)Br)c2OCc(cc2)ccc2I)NC1=S |
| InChI | InChI=1S/C24H15BrFIN2O3S/c25-16-3-10-21(32-13-14-1-6-18(27)7-2-14)15(11-16)12-20-22(30)28-24(33)29(23(20)31)19-8-4-17(26)5-9-19/h1-12H,13H2,(H,28,30,33) |
| InChIK | LGQKZHNVIXBZQD-UHFFFAOYSA-N |
| TotalMolweight | 637.262 |
| Molweight | 637.262 |
| MonoisotopicMass | 635.90155 |
| CLogP | 5.1271 |
| CLogS | -7.476 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 368.98 |
| Relative PSA | 0.21435 |
| PolarSurfaceArea | 90.73 |
| Druglikeness | 0.75836 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
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