N-[(Z)-(3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
Formula:C18H15N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide |
| MolecularFormula | C18H15N5O4S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(C(N2)=Nc(sc3c4CCCC3)c4C2=O)=O)c1)=O |
| InChI | InChI=1S/C18H15N5O4S/c24-16-14-12-6-1-2-7-13(12)28-18(14)21-15(20-16)17(25)22-19-9-10-4-3-5-11(8-10)23(26)27/h3-5,8-9H,1-2,6-7H2,(H,22,25)(H,20,21,24) |
| InChIK | YHAMBCJMXQVIIA-UHFFFAOYSA-N |
| TotalMolweight | 397.414 |
| Molweight | 397.414 |
| MonoisotopicMass | 397.084475 |
| CLogP | 1.861 |
| CLogS | -5.314 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 286.82 |
| Relative PSA | 0.42814 |
| PolarSurfaceArea | 156.98 |
| Druglikeness | -1.4089 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide | 2 - N-[(Z)-(3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
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