3-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
Formula:C17H14N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 3-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione |
| MolecularFormula | C17H14N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\N(C(c2c(N3)sc4c2CCCC4)=O)C3=O)cc1)=O |
| InChI | InChI=1S/C17H14N4O4S/c22-16-14-12-3-1-2-4-13(12)26-15(14)19-17(23)20(16)18-9-10-5-7-11(8-6-10)21(24)25/h5-9H,1-4H2,(H,19,23) |
| InChIK | SZTJLRWHEYYXMK-UHFFFAOYSA-N |
| TotalMolweight | 370.388 |
| Molweight | 370.388 |
| MonoisotopicMass | 370.073576 |
| CLogP | 2.7144 |
| CLogS | -5.81 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 262.69 |
| Relative PSA | 0.39354 |
| PolarSurfaceArea | 135.83 |
| Druglikeness | -3.6626 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione | 2 - 3-[(Z)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off