(2E)-N-(3-nitroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
Formula:C17H11N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-N-(3-nitroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide is a drug-like molecule.
| MolName | (2E)-N-(3-nitroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide |
| MolecularFormula | C17H11N5O2S |
| Smiles | N#C/C(/c1nc(-c2ccccc2)cs1)=N\Nc1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C17H11N5O2S/c18-10-15(21-20-13-7-4-8-14(9-13)22(23)24)17-19-16(11-25-17)12-5-2-1-3-6-12/h1-9,11,20H |
| InChIK | IRDJBEYRKIPVOK-UHFFFAOYSA-N |
| TotalMolweight | 349.373 |
| Molweight | 349.373 |
| MonoisotopicMass | 349.063345 |
| CLogP | 3.6831 |
| CLogS | -4.925 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 267.29 |
| Relative PSA | 0.36769 |
| PolarSurfaceArea | 135.13 |
| Druglikeness | -5.6075 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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