(2E)-N-(4-bromoanilino)-4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazole-2-carboximidoyl cyanide
Formula:C20H10N4O2Br2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(2E)-N-(4-bromoanilino)-4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazole-2-carboximidoyl cyanide is not a drug-like molecule.
| MolName | (2E)-N-(4-bromoanilino)-4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazole-2-carboximidoyl cyanide |
| MolecularFormula | C20H10N4O2Br2S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)Br)c3OC2=O)cs1)=N\Nc(cc1)ccc1Br |
| InChI | InChI=1S/C20H10Br2N4O2S/c21-12-1-4-14(5-2-12)25-26-16(9-23)19-24-17(10-29-19)15-8-11-7-13(22)3-6-18(11)28-20(15)27/h1-8,10,25H |
| InChIK | PUKKDGIRVZYKDO-UHFFFAOYSA-N |
| TotalMolweight | 530.199 |
| Molweight | 530.199 |
| MonoisotopicMass | 527.889118 |
| CLogP | 5.4519 |
| CLogS | -6.09 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 319.84 |
| Relative PSA | 0.2842 |
| PolarSurfaceArea | 115.61 |
| Druglikeness | -1.8864 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| 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 | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (2E)-N-(4-bromoanilino)-4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazole-2-carboximidoyl cyanide | 2 - (2E)-N-(4-bromoanilino)-4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazole-2-carboximidoyl cyanide
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