3-[[4-chloro-5-[(Z)-[(2,2-diphenylacetyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
Formula:C26H19N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[4-chloro-5-[(Z)-[(2,2-diphenylacetyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate is not a drug-like molecule.
| MolName | 3-[[4-chloro-5-[(Z)-[(2,2-diphenylacetyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate |
| MolecularFormula | C26H19N3O4ClS |
| Smiles | [O-]C(c1cccc(CN(C(Cl)=C(/C=N\NC(C(c2ccccc2)c2ccccc2)=O)S2)C2=O)c1)=O |
| InChI | InChI=1S/C26H20ClN3O4S/c27-23-21(35-26(34)30(23)16-17-8-7-13-20(14-17)25(32)33)15-28-29-24(31)22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-15,22H,16H2,(H,29,31)(H,32,33)/p-1 |
| InChIK | QPKGLWVWQWSVSG-UHFFFAOYSA-M |
| TotalMolweight | 504.973 |
| Molweight | 504.973 |
| MonoisotopicMass | 504.078479 |
| CLogP | 2.5067 |
| CLogS | -6.455 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 368.67 |
| Relative PSA | 0.26422 |
| PolarSurfaceArea | 127.2 |
| Druglikeness | 8.0493 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[4-chloro-5-[(Z)-[(2,2-diphenylacetyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate | 2 - 3-[[4-chloro-5-[(Z)-[(2,2-diphenylacetyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
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