[4-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C29H20N4O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C29H20N4O4S |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)=O)c1)=O |
| InChI | InChI=1S/C29H20N4O4S/c34-28(23-12-7-13-24(18-23)33(35)36)37-25-16-14-20(15-17-25)19-30-32-29-31-26(21-8-3-1-4-9-21)27(38-29)22-10-5-2-6-11-22/h1-19H,(H,31,32) |
| InChIK | MPGIRUJTKLSEDP-UHFFFAOYSA-N |
| TotalMolweight | 520.568 |
| Molweight | 520.568 |
| MonoisotopicMass | 520.120526 |
| CLogP | 8.4532 |
| CLogS | -8.697 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 394.64 |
| Relative PSA | 0.27306 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -1.5131 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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