(2E)-N-(4-bromoanilino)-4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboximidoyl cyanide
Formula:C17H9N4BrCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-N-(4-bromoanilino)-4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboximidoyl cyanide is not a drug-like molecule.
| MolName | (2E)-N-(4-bromoanilino)-4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboximidoyl cyanide |
| MolecularFormula | C17H9N4BrCl2S |
| Smiles | N#C/C(/c1nc(-c(cc2)cc(Cl)c2Cl)cs1)=N\Nc(cc1)ccc1Br |
| InChI | InChI=1S/C17H9BrCl2N4S/c18-11-2-4-12(5-3-11)23-24-15(8-21)17-22-16(9-25-17)10-1-6-13(19)14(20)7-10/h1-7,9,23H |
| InChIK | XSFQXTLSKNUAOE-UHFFFAOYSA-N |
| TotalMolweight | 452.162 |
| Molweight | 452.162 |
| MonoisotopicMass | 449.910831 |
| CLogP | 6.5419 |
| CLogS | -6.771 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 293.09 |
| Relative PSA | 0.23153 |
| PolarSurfaceArea | 89.31 |
| Druglikeness | -2.149 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (2E)-N-(4-bromoanilino)-4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboximidoyl cyanide | 2 - (2E)-N-(4-bromoanilino)-4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboximidoyl cyanide
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