2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
Formula:C20H17N4OBrS3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide is not a drug-like molecule.
| MolName | 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C20H17N4OBrS3 |
| Smiles | O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C20H17BrN4OS3/c21-17(11-15-7-3-1-4-8-15)12-22-23-18(26)14-28-20-25-24-19(29-20)27-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,23,26) |
| InChIK | XRXJDTNHFBYTLP-UHFFFAOYSA-N |
| TotalMolweight | 505.484 |
| Molweight | 505.484 |
| MonoisotopicMass | 503.974782 |
| CLogP | 5.0239 |
| CLogS | -7.465 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 346.05 |
| Relative PSA | 0.32738 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | -0.003729 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| 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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
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