(E)-3-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
Formula:C18H11N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C18H11N3O2S |
| Smiles | N#C/C(/c1nc(-c2ccccc2)cs1)=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C18H11N3O2S/c19-11-15(10-13-6-8-16(9-7-13)21(22)23)18-20-17(12-24-18)14-4-2-1-3-5-14/h1-10,12H |
| InChIK | GZHUZIHSDHWNPW-UHFFFAOYSA-N |
| TotalMolweight | 333.37 |
| Molweight | 333.37 |
| MonoisotopicMass | 333.057197 |
| CLogP | 2.9913 |
| CLogS | -4.897 |
| H Acceptors | 5 |
| TotalSurfaceArea | 257.57 |
| Relative PSA | 0.29239 |
| PolarSurfaceArea | 110.74 |
| Druglikeness | -6.7995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off