2-[[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]propanedinitrile
Formula:C20H11N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]propanedinitrile |
| MolecularFormula | C20H11N3OS2 |
| Smiles | N#CC(C#N)=Cc1ccc(/C=C(/C(N2c3ccccc3)=O)\SC2=S)cc1 |
| InChI | InChI=1S/C20H11N3OS2/c21-12-16(13-22)10-14-6-8-15(9-7-14)11-18-19(24)23(20(25)26-18)17-4-2-1-3-5-17/h1-11H |
| InChIK | TVLBMOMMVNQWAZ-UHFFFAOYSA-N |
| TotalMolweight | 373.459 |
| Molweight | 373.459 |
| MonoisotopicMass | 373.034352 |
| CLogP | 3.0805 |
| CLogS | -6.311 |
| H Acceptors | 4 |
| TotalSurfaceArea | 290.61 |
| Relative PSA | 0.30694 |
| PolarSurfaceArea | 125.28 |
| Druglikeness | -5.499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]propanedinitrile | 2 - 2-[[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]propanedinitrile
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