(E)-3-(2-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
Formula:C18H12N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C18H12N4O2S |
| Smiles | N#C/C(/c1nc(-c2ccccc2)cs1)=C\Nc(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C18H12N4O2S/c19-10-14(11-20-15-8-4-5-9-17(15)22(23)24)18-21-16(12-25-18)13-6-2-1-3-7-13/h1-9,11-12,20H |
| InChIK | CPHVYQZVVQUGFS-UHFFFAOYSA-N |
| TotalMolweight | 348.385 |
| Molweight | 348.385 |
| MonoisotopicMass | 348.068096 |
| CLogP | 2.162 |
| CLogS | -4.843 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 269.03 |
| Relative PSA | 0.32253 |
| PolarSurfaceArea | 122.77 |
| Druglikeness | -6.8422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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