2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
Formula:C20H16N4OCl2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C20H16N4OCl2S3 |
| Smiles | O=C(CSc1nnc(SCc(cc2)ccc2Cl)s1)N/N=C\C(\Cl)=C\c1ccccc1 |
| InChI | InChI=1S/C20H16Cl2N4OS3/c21-16-8-6-15(7-9-16)12-28-19-25-26-20(30-19)29-13-18(27)24-23-11-17(22)10-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,27) |
| InChIK | YGLWVYKFGKFKHJ-UHFFFAOYSA-N |
| TotalMolweight | 495.478 |
| Molweight | 495.478 |
| MonoisotopicMass | 493.986325 |
| CLogP | 5.4989 |
| CLogS | -8.059 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 358.26 |
| Relative PSA | 0.31622 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | 5.3805 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
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