(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H14N2OCl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H14N2OCl2S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1cccc(OCc(ccc(Cl)c2)c2Cl)c1 |
| InChI | InChI=1S/C23H14Cl2N2OS2/c24-17-9-8-16(20(25)12-17)14-28-18-5-3-4-15(10-18)11-19(13-26)29-23-27-21-6-1-2-7-22(21)30-23/h1-12H,14H2 |
| InChIK | KTUHEXIQFZXZDZ-UHFFFAOYSA-N |
| TotalMolweight | 469.415 |
| Molweight | 469.415 |
| MonoisotopicMass | 467.992457 |
| CLogP | 6.9467 |
| CLogS | -8.323 |
| H Acceptors | 3 |
| TotalSurfaceArea | 340.59 |
| Relative PSA | 0.21251 |
| PolarSurfaceArea | 99.45 |
| Druglikeness | -3.6236 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
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