(Z)-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
Formula:C22H20N3O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine is a drug-like molecule.
| MolName | (Z)-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine |
| MolecularFormula | C22H20N3O3FS |
| Smiles | Fc(cc1)ccc1C(N1/N=C\c(cc2)cc3c2OCO3)=CS/C1=N\C[C@@H]1OCCC1 |
| InChI | InChI=1S/C22H20FN3O3S/c23-17-6-4-16(5-7-17)19-13-30-22(24-12-18-2-1-9-27-18)26(19)25-11-15-3-8-20-21(10-15)29-14-28-20/h3-8,10-11,13,18H,1-2,9,12,14H2/t18-/m1/s1 |
| InChIK | KZTLUXXKSWBDLF-GOSISDBHSA-N |
| TotalMolweight | 425.483 |
| Molweight | 425.483 |
| MonoisotopicMass | 425.12094 |
| CLogP | 4.562 |
| CLogS | -6.182 |
| H Acceptors | 6 |
| TotalSurfaceArea | 310.4 |
| Relative PSA | 0.2386 |
| PolarSurfaceArea | 80.95 |
| Druglikeness | 1.5802 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (Z)-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine | 2 - (Z)-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
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