(3R)-N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C23H21N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3R)-N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C23H21N3O3S2 |
| Smiles | O=C([C@@H]1Oc(cccc2)c2OC1)N/N=C\C(CCCC1)=C1Sc1nc(cccc2)c2s1 |
| InChI | InChI=1S/C23H21N3O3S2/c27-22(19-14-28-17-9-3-4-10-18(17)29-19)26-24-13-15-7-1-5-11-20(15)30-23-25-16-8-2-6-12-21(16)31-23/h2-4,6,8-10,12-13,19H,1,5,7,11,14H2,(H,26,27)/t19-/m1/s1 |
| InChIK | VIVVIFISLURYSM-LJQANCHMSA-N |
| TotalMolweight | 451.57 |
| Molweight | 451.57 |
| MonoisotopicMass | 451.102432 |
| CLogP | 4.5771 |
| CLogS | -6.395 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 331 |
| Relative PSA | 0.31671 |
| PolarSurfaceArea | 126.35 |
| Druglikeness | 0.95882 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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