3-[[4-chloro-5-[(Z)-[[(1S)-cyclohex-3-ene-1-carbonyl]hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
Formula:C19H17N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[4-chloro-5-[(Z)-[[(1S)-cyclohex-3-ene-1-carbonyl]hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate is a drug-like molecule.
| MolName | 3-[[4-chloro-5-[(Z)-[[(1S)-cyclohex-3-ene-1-carbonyl]hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate |
| MolecularFormula | C19H17N3O4ClS |
| Smiles | [O-]C(c1cccc(CN(C(Cl)=C(/C=N\NC([C@@H]2CC=CCC2)=O)S2)C2=O)c1)=O |
| InChI | InChI=1S/C19H18ClN3O4S/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/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,22,24)(H,25,26)/p-1/t13-/m1/s1 |
| InChIK | SWNJPCPATJFOGQ-CYBMUJFWSA-M |
| TotalMolweight | 418.88 |
| Molweight | 418.88 |
| MonoisotopicMass | 418.062829 |
| CLogP | 0.6059 |
| CLogS | -5.269 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 303.43 |
| Relative PSA | 0.32103 |
| PolarSurfaceArea | 127.2 |
| Druglikeness | 2.977 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| 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 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[[4-chloro-5-[(Z)-[[(1S)-cyclohex-3-ene-1-carbonyl]hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate | 2 - 3-[[4-chloro-5-[(Z)-[[(1S)-cyclohex-3-ene-1-carbonyl]hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
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