[2-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C22H16N4O5S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is not a drug-like molecule.
| MolName | [2-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C22H16N4O5S2 |
| Smiles | [O-][N+](c(cc1)ccc1-c1csc(N/N=C\c(cccc2)c2OS(c2ccccc2)(=O)=O)n1)=O |
| InChI | InChI=1S/C22H16N4O5S2/c27-26(28)18-12-10-16(11-13-18)20-15-32-22(24-20)25-23-14-17-6-4-5-9-21(17)31-33(29,30)19-7-2-1-3-8-19/h1-15H,(H,24,25) |
| InChIK | LTHVZAFCVWEVBI-UHFFFAOYSA-N |
| TotalMolweight | 480.524 |
| Molweight | 480.524 |
| MonoisotopicMass | 480.056211 |
| CLogP | 6.0033 |
| CLogS | -5.894 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 345.71 |
| Relative PSA | 0.35666 |
| PolarSurfaceArea | 163.09 |
| Druglikeness | -11.595 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
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