2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3-(2-bromoethoxy)phenyl]methylideneamino]acetamide
Formula:C13H14N5O2BrS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3-(2-bromoethoxy)phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3-(2-bromoethoxy)phenyl]methylideneamino]acetamide |
| MolecularFormula | C13H14N5O2BrS |
| Smiles | Nc1nnc(CC(N/N=C\c2cccc(OCCBr)c2)=O)s1 |
| InChI | InChI=1S/C13H14BrN5O2S/c14-4-5-21-10-3-1-2-9(6-10)8-16-17-11(20)7-12-18-19-13(15)22-12/h1-3,6,8H,4-5,7H2,(H2,15,19)(H,17,20) |
| InChIK | CSHRRUBKUORUNC-UHFFFAOYSA-N |
| TotalMolweight | 384.257 |
| Molweight | 384.257 |
| MonoisotopicMass | 383.005156 |
| CLogP | 2.062 |
| CLogS | -3.83 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 258.88 |
| Relative PSA | 0.40011 |
| PolarSurfaceArea | 130.73 |
| Druglikeness | -0.14241 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3-(2-bromoethoxy)phenyl]methylideneamino]acetamide | 2 - 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3-(2-bromoethoxy)phenyl]methylideneamino]acetamide
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