N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Formula:C25H20N4O2Cl2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide |
| MolecularFormula | C25H20N4O2Cl2S2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C25H20Cl2N4O2S2/c26-18-11-10-15(12-19(18)27)13-28-30-21(32)14-34-25-29-23-22(17-8-4-5-9-20(17)35-23)24(33)31(25)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,30,32) |
| InChIK | XWYVYYOKIASQGR-UHFFFAOYSA-N |
| TotalMolweight | 543.498 |
| Molweight | 543.498 |
| MonoisotopicMass | 542.04047 |
| CLogP | 6.6355 |
| CLogS | -8.849 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 383.84 |
| Relative PSA | 0.26563 |
| PolarSurfaceArea | 127.67 |
| Druglikeness | 2.4912 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | 2 - N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
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