2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Formula:C20H17N4OClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-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)-[(E)-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C20H17N4OClS3 |
| Smiles | O=C(CSc1nnc(SCc(cc2)ccc2Cl)s1)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C20H17ClN4OS3/c21-17-10-8-16(9-11-17)13-27-19-24-25-20(29-19)28-14-18(26)23-22-12-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,26) |
| InChIK | ZZXXGFRJNYJINJ-UHFFFAOYSA-N |
| TotalMolweight | 461.033 |
| Molweight | 461.033 |
| MonoisotopicMass | 460.025298 |
| CLogP | 5.0373 |
| CLogS | -7.368 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 344.63 |
| Relative PSA | 0.32873 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | 5.1831 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.75862 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-[(E)-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
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