(E)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
Formula:C23H12N2O2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile |
| MolecularFormula | C23H12N2O2S2 |
| Smiles | N#C/C(/c1ncc(C2=Cc(c3ccccc3cc3)c3OC2=O)s1)=C\c1cccs1 |
| InChI | InChI=1S/C23H12N2O2S2/c24-12-15(10-16-5-3-9-28-16)22-25-13-21(29-22)19-11-18-17-6-2-1-4-14(17)7-8-20(18)27-23(19)26/h1-11,13H |
| InChIK | LEECYSQEFOFVOT-UHFFFAOYSA-N |
| TotalMolweight | 412.492 |
| Molweight | 412.492 |
| MonoisotopicMass | 412.034018 |
| CLogP | 4.3989 |
| CLogS | -6.096 |
| H Acceptors | 4 |
| TotalSurfaceArea | 303.4 |
| Relative PSA | 0.291 |
| PolarSurfaceArea | 119.46 |
| Druglikeness | -1.8948 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile | 2 - (E)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
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