2-[(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
Formula:C19H9N3Cl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is not a drug-like molecule.
| MolName | 2-[(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile |
| MolecularFormula | C19H9N3Cl2S2 |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc1nc(cc(cc2)Cl)c2s1 |
| InChI | InChI=1S/C19H9Cl2N3S2/c20-14-4-2-13(3-5-14)17(7-1-12(10-22)11-23)25-19-24-16-9-15(21)6-8-18(16)26-19/h1-9H |
| InChIK | UJZRCJBZEJHBEV-UHFFFAOYSA-N |
| TotalMolweight | 414.339 |
| Molweight | 414.339 |
| MonoisotopicMass | 412.961491 |
| CLogP | 5.9243 |
| CLogS | -6.024 |
| H Acceptors | 3 |
| TotalSurfaceArea | 303.49 |
| Relative PSA | 0.25022 |
| PolarSurfaceArea | 114.01 |
| Druglikeness | -7.0326 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
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