(E)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
Formula:C25H14N2O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile |
| MolecularFormula | C25H14N2O2S |
| Smiles | N#C/C(/c1nc(C2=Cc(c3ccccc3cc3)c3OC2=O)cs1)=C\c1ccccc1 |
| InChI | InChI=1S/C25H14N2O2S/c26-14-18(12-16-6-2-1-3-7-16)24-27-22(15-30-24)21-13-20-19-9-5-4-8-17(19)10-11-23(20)29-25(21)28/h1-13,15H |
| InChIK | DZWQIKKIPWHTMK-UHFFFAOYSA-N |
| TotalMolweight | 406.464 |
| Molweight | 406.464 |
| MonoisotopicMass | 406.077598 |
| CLogP | 4.5041 |
| CLogS | -6 |
| H Acceptors | 4 |
| TotalSurfaceArea | 307.46 |
| Relative PSA | 0.22094 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -1.2867 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile | 2 - (E)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
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