(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C32H23N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C32H23N2O2BrS |
| Smiles | N#C/C(/c1nc(-c2cccc(Br)c2)cs1)=C\c(cc1)cc(OCc2ccccc2)c1OCc1ccccc1 |
| InChI | InChI=1S/C32H23BrN2O2S/c33-28-13-7-12-26(18-28)29-22-38-32(35-29)27(19-34)16-25-14-15-30(36-20-23-8-3-1-4-9-23)31(17-25)37-21-24-10-5-2-6-11-24/h1-18,22H,20-21H2 |
| InChIK | LTFIVGPLUWJMSR-UHFFFAOYSA-N |
| TotalMolweight | 579.517 |
| Molweight | 579.517 |
| MonoisotopicMass | 578.066359 |
| CLogP | 7.3343 |
| CLogS | -7.953 |
| H Acceptors | 4 |
| TotalSurfaceArea | 419.57 |
| Relative PSA | 0.15466 |
| PolarSurfaceArea | 83.38 |
| Druglikeness | -3.7302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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