(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile
Formula:C21H11N3O2BrIS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile |
| MolecularFormula | C21H11N3O2BrIS |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)Br)c3OC2=O)cs1)=C\Nc(cccc1)c1I |
| InChI | InChI=1S/C21H11BrIN3O2S/c22-14-5-6-19-12(7-14)8-15(21(27)28-19)18-11-29-20(26-18)13(9-24)10-25-17-4-2-1-3-16(17)23/h1-8,10-11,25H |
| InChIK | YDMWFCSXQPNANZ-UHFFFAOYSA-N |
| TotalMolweight | 576.207 |
| Molweight | 576.207 |
| MonoisotopicMass | 574.880006 |
| CLogP | 3.6427 |
| CLogS | -6.19 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 329.23 |
| Relative PSA | 0.24114 |
| PolarSurfaceArea | 103.25 |
| Druglikeness | -2.4399 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile | 2 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-iodoanilino)prop-2-enenitrile
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