N-(3-nitrophenyl)-2-[4-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenoxy]acetamide
Formula:C25H22N6O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(3-nitrophenyl)-2-[4-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenoxy]acetamide is not a drug-like molecule.
| MolName | N-(3-nitrophenyl)-2-[4-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenoxy]acetamide |
| MolecularFormula | C25H22N6O4S |
| Smiles | [O-][N+](c1cccc(NC(COc2ccc(/C=N\Nc3c(c(CCCC4)c4s4)c4ncn3)cc2)=O)c1)=O |
| InChI | InChI=1S/C25H22N6O4S/c32-22(29-17-4-3-5-18(12-17)31(33)34)14-35-19-10-8-16(9-11-19)13-28-30-24-23-20-6-1-2-7-21(20)36-25(23)27-15-26-24/h3-5,8-13,15H,1-2,6-7,14H2,(H,29,32)(H,26,27,30) |
| InChIK | XWTYVYCBRDWTOF-UHFFFAOYSA-N |
| TotalMolweight | 502.554 |
| Molweight | 502.554 |
| MonoisotopicMass | 502.142324 |
| CLogP | 5.7043 |
| CLogS | -7.59 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 375.24 |
| Relative PSA | 0.34695 |
| PolarSurfaceArea | 162.56 |
| Druglikeness | -5.5542 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-(3-nitrophenyl)-2-[4-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenoxy]acetamide | 2 - N-(3-nitrophenyl)-2-[4-[(Z)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenoxy]acetamide
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