N-[5-[2-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
Formula:C18H14N6O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[5-[2-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is not a drug-like molecule.
| MolName | N-[5-[2-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide |
| MolecularFormula | C18H14N6O5S |
| Smiles | [O-][N+](c(cc1)ccc1C(Nc1nnc(CC(N/N=C\c2cc(O)ccc2)=O)s1)=O)=O |
| InChI | InChI=1S/C18H14N6O5S/c25-14-3-1-2-11(8-14)10-19-21-15(26)9-16-22-23-18(30-16)20-17(27)12-4-6-13(7-5-12)24(28)29/h1-8,10,25H,9H2,(H,21,26)(H,20,23,27) |
| InChIK | CJBHNCYCXQRYGG-UHFFFAOYSA-N |
| TotalMolweight | 426.412 |
| Molweight | 426.412 |
| MonoisotopicMass | 426.074639 |
| CLogP | 1.9229 |
| CLogS | -4.569 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 313.2 |
| Relative PSA | 0.46721 |
| PolarSurfaceArea | 190.63 |
| Druglikeness | 1.4049 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[5-[2-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide | 2 - N-[5-[2-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
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