2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C20H16N5O3ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-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-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C20H16N5O3ClS3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CSc2nnc(SCc(cc3)ccc3Cl)s2)=O)cccc1)=O |
| InChI | InChI=1S/C20H16ClN5O3S3/c21-16-9-7-14(8-10-16)12-30-19-24-25-20(32-19)31-13-18(27)23-22-11-3-5-15-4-1-2-6-17(15)26(28)29/h1-11H,12-13H2,(H,23,27) |
| InChIK | NGWKLPLYAHLZEU-UHFFFAOYSA-N |
| TotalMolweight | 506.03 |
| Molweight | 506.03 |
| MonoisotopicMass | 505.010377 |
| CLogP | 4.1157 |
| CLogS | -7.828 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 368.3 |
| Relative PSA | 0.3902 |
| PolarSurfaceArea | 191.9 |
| Druglikeness | 0.081462 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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