[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(2Z)-2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoate
Formula:C25H18N6O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(2Z)-2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoate is not a drug-like molecule.
| MolName | [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(2Z)-2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoate |
| MolecularFormula | C25H18N6O3S |
| Smiles | N#C/C(/c1ncccc1)=N\Nc(cc1)ccc1C(OCC(Nc1nc(-c2ccccc2)cs1)=O)=O |
| InChI | InChI=1S/C25H18N6O3S/c26-14-21(20-8-4-5-13-27-20)31-30-19-11-9-18(10-12-19)24(33)34-15-23(32)29-25-28-22(16-35-25)17-6-2-1-3-7-17/h1-13,16,30H,15H2,(H,28,29,32) |
| InChIK | PIYQWPDOKXDWHJ-UHFFFAOYSA-N |
| TotalMolweight | 482.523 |
| Molweight | 482.523 |
| MonoisotopicMass | 482.116109 |
| CLogP | 5.1584 |
| CLogS | -5.812 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 372.86 |
| Relative PSA | 0.33892 |
| PolarSurfaceArea | 157.6 |
| Druglikeness | 0.74594 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.65714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(2Z)-2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoate | 2 - [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(2Z)-2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoate
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