2-[(E)-3-(4-chlorophenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-enylidene]propanedinitrile
Formula:C21H12N3ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(4-chlorophenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-enylidene]propanedinitrile is not a drug-like molecule.
| MolName | 2-[(E)-3-(4-chlorophenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-enylidene]propanedinitrile |
| MolecularFormula | C21H12N3ClS2 |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc1nc(-c2ccccc2)cs1 |
| InChI | InChI=1S/C21H12ClN3S2/c22-18-9-7-17(8-10-18)20(11-6-15(12-23)13-24)27-21-25-19(14-26-21)16-4-2-1-3-5-16/h1-11,14H |
| InChIK | ILMKTDXCXYQPPW-UHFFFAOYSA-N |
| TotalMolweight | 405.932 |
| Molweight | 405.932 |
| MonoisotopicMass | 405.016114 |
| CLogP | 5.8914 |
| CLogS | -5.832 |
| H Acceptors | 3 |
| TotalSurfaceArea | 313.23 |
| Relative PSA | 0.24244 |
| PolarSurfaceArea | 114.01 |
| Druglikeness | -5.6367 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-3-(4-chlorophenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(4-chlorophenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-enylidene]propanedinitrile
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