(6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H20N6O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H20N6O5S |
| Smiles | N=C(/C1=C/c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C23H20N6O5S/c24-21-17(12-16-7-8-18(34-16)14-5-4-6-15(11-14)29(32)33)22(31)25-23-28(21)26-19(35-23)13-20(30)27-9-2-1-3-10-27/h4-8,11-12,24H,1-3,9-10,13H2 |
| InChIK | QXUHQKFWZTWFIY-UHFFFAOYSA-N |
| TotalMolweight | 492.515 |
| Molweight | 492.515 |
| MonoisotopicMass | 492.121589 |
| CLogP | 1.6912 |
| CLogS | -4.087 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 352.99 |
| Relative PSA | 0.3791 |
| PolarSurfaceArea | 173.45 |
| Druglikeness | 1.0184 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off