(E)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
Formula:C16H9N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile |
| MolecularFormula | C16H9N3O2S2 |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2[N+]([O-])=O)cs1)=C\c1cccs1 |
| InChI | InChI=1S/C16H9N3O2S2/c17-9-12(8-14-2-1-7-22-14)16-18-15(10-23-16)11-3-5-13(6-4-11)19(20)21/h1-8,10H |
| InChIK | CKECZYYYSCIOKW-UHFFFAOYSA-N |
| TotalMolweight | 339.398 |
| Molweight | 339.398 |
| MonoisotopicMass | 339.013617 |
| CLogP | 2.8579 |
| CLogS | -4.907 |
| H Acceptors | 5 |
| TotalSurfaceArea | 253.51 |
| Relative PSA | 0.37738 |
| PolarSurfaceArea | 138.98 |
| Druglikeness | -6.197 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile | 2 - (E)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
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