3-[(Z)-(6-chloro-4H-1,3-benzodioxin-8-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C19H16N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(6-chloro-4H-1,3-benzodioxin-8-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(6-chloro-4H-1,3-benzodioxin-8-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C19H16N3O3ClS |
| Smiles | O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C\c1c2OCOCc2cc(Cl)c1 |
| InChI | InChI=1S/C19H16ClN3O3S/c20-13-5-11(17-12(6-13)8-25-10-26-17)7-22-23-9-21-18-16(19(23)24)14-3-1-2-4-15(14)27-18/h5-7,9H,1-4,8,10H2 |
| InChIK | ZWFKCYBTQCPUQN-UHFFFAOYSA-N |
| TotalMolweight | 401.873 |
| Molweight | 401.873 |
| MonoisotopicMass | 401.060089 |
| CLogP | 3.7859 |
| CLogS | -6.492 |
| H Acceptors | 6 |
| TotalSurfaceArea | 284.01 |
| Relative PSA | 0.28157 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | 1.0495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(6-chloro-4H-1,3-benzodioxin-8-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(6-chloro-4H-1,3-benzodioxin-8-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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