(E)-3-[5-(4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
Formula:C20H11N3O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C20H11N3O3S2 |
| Smiles | N#C/C(/c1nc(-c2cccs2)cs1)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H11N3O3S2/c21-11-14(20-22-17(12-28-20)19-2-1-9-27-19)10-16-7-8-18(26-16)13-3-5-15(6-4-13)23(24)25/h1-10,12H |
| InChIK | QPWZFOLRUNFHIF-UHFFFAOYSA-N |
| TotalMolweight | 405.457 |
| Molweight | 405.457 |
| MonoisotopicMass | 405.024182 |
| CLogP | 3.9537 |
| CLogS | -6.278 |
| H Acceptors | 6 |
| TotalSurfaceArea | 302.96 |
| Relative PSA | 0.36236 |
| PolarSurfaceArea | 152.12 |
| Druglikeness | -5.0367 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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