(2Z)-N-(4-bromoanilino)-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
Formula:C17H10N5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-N-(4-bromoanilino)-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is a drug-like molecule.
| MolName | (2Z)-N-(4-bromoanilino)-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide |
| MolecularFormula | C17H10N5O2BrS |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2[N+]([O-])=O)cs1)=N/Nc(cc1)ccc1Br |
| InChI | InChI=1S/C17H10BrN5O2S/c18-12-3-5-13(6-4-12)21-22-15(9-19)17-20-16(10-26-17)11-1-7-14(8-2-11)23(24)25/h1-8,10,21H |
| InChIK | MISWXHBZPCERRM-UHFFFAOYSA-N |
| TotalMolweight | 428.269 |
| Molweight | 428.269 |
| MonoisotopicMass | 426.973856 |
| CLogP | 4.4083 |
| CLogS | -5.759 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 285.92 |
| Relative PSA | 0.34373 |
| PolarSurfaceArea | 135.13 |
| Druglikeness | -7.3975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2Z)-N-(4-bromoanilino)-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide | 2 - (2Z)-N-(4-bromoanilino)-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
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