3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C21H16N3O2ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is not a drug-like molecule.
| MolName | 3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C21H16N3O2ClS2 |
| Smiles | O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C\c(o1)ccc1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C21H16ClN3O2S2/c22-13-5-8-15(9-6-13)28-18-10-7-14(27-18)11-24-25-12-23-20-19(21(25)26)16-3-1-2-4-17(16)29-20/h5-12H,1-4H2 |
| InChIK | QWEHCEDDJCDYNU-UHFFFAOYSA-N |
| TotalMolweight | 441.962 |
| Molweight | 441.962 |
| MonoisotopicMass | 441.037244 |
| CLogP | 5.3982 |
| CLogS | -7.018 |
| H Acceptors | 5 |
| TotalSurfaceArea | 316.93 |
| Relative PSA | 0.28893 |
| PolarSurfaceArea | 111.71 |
| Druglikeness | 3.3921 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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