N-[5-[2-[(2E)-2-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
Formula:C19H14N6O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[5-[2-[(2E)-2-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is not a drug-like molecule.
| MolName | N-[5-[2-[(2E)-2-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide |
| MolecularFormula | C19H14N6O6S |
| Smiles | [O-][N+](c1c2OCOc2cc(/C=N/NC(Cc2nnc(NC(c3ccccc3)=O)s2)=O)c1)=O |
| InChI | InChI=1S/C19H14N6O6S/c26-15(8-16-23-24-19(32-16)21-18(27)12-4-2-1-3-5-12)22-20-9-11-6-13(25(28)29)17-14(7-11)30-10-31-17/h1-7,9H,8,10H2,(H,22,26)(H,21,24,27) |
| InChIK | ZKGGXOXURVOLQW-UHFFFAOYSA-N |
| TotalMolweight | 454.422 |
| Molweight | 454.422 |
| MonoisotopicMass | 454.069554 |
| CLogP | 2.38 |
| CLogS | -5.576 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 327.11 |
| Relative PSA | 0.46844 |
| PolarSurfaceArea | 188.86 |
| Druglikeness | 1.3259 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[5-[2-[(2E)-2-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide | 2 - N-[5-[2-[(2E)-2-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
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