(E)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C26H15N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C26H15N3O3S |
| Smiles | N#C/C(/c1nc(-c2cccc3ccccc23)cs1)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C26H15N3O3S/c27-15-19(14-21-12-13-25(32-21)18-8-10-20(11-9-18)29(30)31)26-28-24(16-33-26)23-7-3-5-17-4-1-2-6-22(17)23/h1-14,16H |
| InChIK | VIFLUIFQOUGZDU-UHFFFAOYSA-N |
| TotalMolweight | 449.489 |
| Molweight | 449.489 |
| MonoisotopicMass | 449.083412 |
| CLogP | 5.1246 |
| CLogS | -7.963 |
| H Acceptors | 6 |
| TotalSurfaceArea | 341.62 |
| Relative PSA | 0.26175 |
| PolarSurfaceArea | 123.88 |
| Druglikeness | -5.7652 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile | 2 - (E)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
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