(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
Formula:C21H11N2OF3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H11N2OF3S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1ccc(-c2cc(C(F)(F)F)ccc2)o1 |
| InChI | InChI=1S/C21H11F3N2OS2/c22-21(23,24)14-5-3-4-13(10-14)18-9-8-15(27-18)11-16(12-25)28-20-26-17-6-1-2-7-19(17)29-20/h1-11H |
| InChIK | ZCIGOEKWSMJIGQ-UHFFFAOYSA-N |
| TotalMolweight | 428.457 |
| Molweight | 428.457 |
| MonoisotopicMass | 428.026487 |
| CLogP | 6.1738 |
| CLogS | -7.748 |
| H Acceptors | 3 |
| TotalSurfaceArea | 305.14 |
| Relative PSA | 0.25067 |
| PolarSurfaceArea | 103.36 |
| Druglikeness | -9.4633 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
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