3-[[5-[(Z)-(benzoylhydrazinylidene)methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
Formula:C19H13N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[5-[(Z)-(benzoylhydrazinylidene)methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate is a drug-like molecule.
| MolName | 3-[[5-[(Z)-(benzoylhydrazinylidene)methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate |
| MolecularFormula | C19H13N3O4ClS |
| Smiles | [O-]C(c1cccc(CN(C(Cl)=C(/C=N\NC(c2ccccc2)=O)S2)C2=O)c1)=O |
| InChI | InChI=1S/C19H14ClN3O4S/c20-16-15(10-21-22-17(24)13-6-2-1-3-7-13)28-19(27)23(16)11-12-5-4-8-14(9-12)18(25)26/h1-10H,11H2,(H,22,24)(H,25,26)/p-1 |
| InChIK | AOFOECMGXMCBNK-UHFFFAOYSA-M |
| TotalMolweight | 414.848 |
| Molweight | 414.848 |
| MonoisotopicMass | 414.031529 |
| CLogP | 0.981 |
| CLogS | -5.341 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 296.41 |
| Relative PSA | 0.32863 |
| PolarSurfaceArea | 127.2 |
| Druglikeness | 7.456 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[5-[(Z)-(benzoylhydrazinylidene)methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate | 2 - 3-[[5-[(Z)-(benzoylhydrazinylidene)methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
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