N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C21H18N4OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C21H18N4OS2 |
| Smiles | C(CC1)CC(/C=N\Nc2nc(cccc3)c3s2)=C1Sc1nc(cccc2)c2o1 |
| InChI | InChI=1S/C21H18N4OS2/c1-5-11-18(28-21-24-15-8-2-4-10-17(15)26-21)14(7-1)13-22-25-20-23-16-9-3-6-12-19(16)27-20/h2-4,6,8-10,12-13H,1,5,7,11H2,(H,23,25) |
| InChIK | VGYHJKWJDNFFQE-UHFFFAOYSA-N |
| TotalMolweight | 406.533 |
| Molweight | 406.533 |
| MonoisotopicMass | 406.092201 |
| CLogP | 7.2287 |
| CLogS | -6.546 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 303.54 |
| Relative PSA | 0.31913 |
| PolarSurfaceArea | 116.85 |
| Druglikeness | -1.4735 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-1,3-benzothiazol-2-amine
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