N-[5-[2-[(2E)-2-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
Formula:C19H14N5O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[5-[2-[(2E)-2-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is a drug-like molecule.
| MolName | N-[5-[2-[(2E)-2-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide |
| MolecularFormula | C19H14N5O4BrS |
| Smiles | O=C(Cc1nnc(NC(c2ccccc2)=O)s1)N/N=C/c1cc(Br)c2OCOc2c1 |
| InChI | InChI=1S/C19H14BrN5O4S/c20-13-6-11(7-14-17(13)29-10-28-14)9-21-23-15(26)8-16-24-25-19(30-16)22-18(27)12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,23,26)(H,22,25,27) |
| InChIK | VFGVNHDBSMFTNA-UHFFFAOYSA-N |
| TotalMolweight | 488.321 |
| Molweight | 488.321 |
| MonoisotopicMass | 486.994986 |
| CLogP | 4.0268 |
| CLogS | -5.95 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 322.07 |
| Relative PSA | 0.38131 |
| PolarSurfaceArea | 143.04 |
| Druglikeness | 4.5883 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[5-[2-[(2E)-2-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide | 2 - N-[5-[2-[(2E)-2-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
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