(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
Formula:C22H13N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C22H13N3O3S |
| Smiles | N#C/C(/c1nc(-c2ccccc2)cs1)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C22H13N3O3S/c23-13-16(22-24-19(14-29-22)15-6-2-1-3-7-15)12-17-10-11-21(28-17)18-8-4-5-9-20(18)25(26)27/h1-12,14H |
| InChIK | WBZXTBVLCPWLRO-UHFFFAOYSA-N |
| TotalMolweight | 399.429 |
| Molweight | 399.429 |
| MonoisotopicMass | 399.067762 |
| CLogP | 3.9302 |
| CLogS | -6.357 |
| H Acceptors | 6 |
| TotalSurfaceArea | 307.02 |
| Relative PSA | 0.29125 |
| PolarSurfaceArea | 123.88 |
| Druglikeness | -5.7652 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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