N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Formula:C20H16N4OBrClS3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide |
| MolecularFormula | C20H16N4OBrClS3 |
| Smiles | O=C(CSc1nnc(SCc(cccc2)c2Cl)s1)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C20H16BrClN4OS3/c21-16(10-14-6-2-1-3-7-14)11-23-24-18(27)13-29-20-26-25-19(30-20)28-12-15-8-4-5-9-17(15)22/h1-11H,12-13H2,(H,24,27) |
| InChIK | UXHAYTRBHLUSIH-UHFFFAOYSA-N |
| TotalMolweight | 539.929 |
| Molweight | 539.929 |
| MonoisotopicMass | 537.935809 |
| CLogP | 5.6299 |
| CLogS | -8.201 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 361.47 |
| Relative PSA | 0.31341 |
| PolarSurfaceArea | 146.08 |
| Druglikeness | 0.023735 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| 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 | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off