N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
Formula:C26H23N4O3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide |
| MolecularFormula | C26H23N4O3BrS |
| Smiles | O=C(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)N/N=C\c(cc(cc1)Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C26H23BrN4O3S/c27-19-10-11-21(34-15-17-6-2-1-3-7-17)18(12-19)13-29-30-23(32)14-31-16-28-25-24(26(31)33)20-8-4-5-9-22(20)35-25/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,30,32) |
| InChIK | KXRAWOVIRNDQJR-UHFFFAOYSA-N |
| TotalMolweight | 551.464 |
| Molweight | 551.464 |
| MonoisotopicMass | 550.067422 |
| CLogP | 5.2871 |
| CLogS | -7.136 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 379.69 |
| Relative PSA | 0.24881 |
| PolarSurfaceArea | 111.6 |
| Druglikeness | 1.5684 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide | 2 - N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
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