4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
Formula:C17H9N2OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile |
| MolecularFormula | C17H9N2OClS2 |
| Smiles | N#Cc1ccc(/C=C(\C(N2c3cccc(Cl)c3)=O)/SC2=S)cc1 |
| InChI | InChI=1S/C17H9ClN2OS2/c18-13-2-1-3-14(9-13)20-16(21)15(23-17(20)22)8-11-4-6-12(10-19)7-5-11/h1-9H |
| InChIK | ZVFNOIVBUKOXPR-UHFFFAOYSA-N |
| TotalMolweight | 356.856 |
| Molweight | 356.856 |
| MonoisotopicMass | 355.98448 |
| CLogP | 3.3339 |
| CLogS | -6.492 |
| H Acceptors | 3 |
| TotalSurfaceArea | 259.61 |
| Relative PSA | 0.29136 |
| PolarSurfaceArea | 101.49 |
| Druglikeness | -1.4504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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