(E)-3-naphthalen-1-yl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C29H16N2O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-naphthalen-1-yl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-naphthalen-1-yl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C29H16N2O2S |
| Smiles | N#C/C(/c1nc(C2=Cc(c3ccccc3cc3)c3OC2=O)cs1)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C29H16N2O2S/c30-16-21(14-20-9-5-8-18-6-1-3-10-22(18)20)28-31-26(17-34-28)25-15-24-23-11-4-2-7-19(23)12-13-27(24)33-29(25)32/h1-15,17H |
| InChIK | TUOZPVDAKVGPJJ-UHFFFAOYSA-N |
| TotalMolweight | 456.524 |
| Molweight | 456.524 |
| MonoisotopicMass | 456.093248 |
| CLogP | 5.6985 |
| CLogS | -7.606 |
| H Acceptors | 4 |
| TotalSurfaceArea | 342.06 |
| Relative PSA | 0.19859 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -1.2867 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-naphthalen-1-yl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-naphthalen-1-yl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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