(E)-2-(1,3-benzothiazol-2-yl)-3-[2-bromo-5-(difluoromethoxy)phenyl]prop-2-enenitrile
Formula:C17H9N2OBrF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-bromo-5-(difluoromethoxy)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-[2-bromo-5-(difluoromethoxy)phenyl]prop-2-enenitrile |
| MolecularFormula | C17H9N2OBrF2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc(cc1)OC(F)F)c1Br |
| InChI | InChI=1S/C17H9BrF2N2OS/c18-13-6-5-12(23-17(19)20)8-10(13)7-11(9-21)16-22-14-3-1-2-4-15(14)24-16/h1-8,17H |
| InChIK | QULGFLFJXCWVHV-UHFFFAOYSA-N |
| TotalMolweight | 407.237 |
| Molweight | 407.237 |
| MonoisotopicMass | 405.9587 |
| CLogP | 4.2344 |
| CLogS | -5.349 |
| H Acceptors | 3 |
| TotalSurfaceArea | 262.57 |
| Relative PSA | 0.20905 |
| PolarSurfaceArea | 74.15 |
| Druglikeness | -7.6254 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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