(E)-3-(4-bromoanilino)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C21H11N3O2Br2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromoanilino)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-(4-bromoanilino)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N3O2Br2S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)Br)c3OC2=O)cs1)=C\Nc(cc1)ccc1Br |
| InChI | InChI=1S/C21H11Br2N3O2S/c22-14-1-4-16(5-2-14)25-10-13(9-24)20-26-18(11-29-20)17-8-12-7-15(23)3-6-19(12)28-21(17)27/h1-8,10-11,25H |
| InChIK | CHJPZTWVZLTXKK-UHFFFAOYSA-N |
| TotalMolweight | 529.211 |
| Molweight | 529.211 |
| MonoisotopicMass | 526.893869 |
| CLogP | 3.9308 |
| CLogS | -6.008 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 321.58 |
| Relative PSA | 0.24687 |
| PolarSurfaceArea | 103.25 |
| Druglikeness | -2.9087 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-(4-bromoanilino)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(4-bromoanilino)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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