(6Z)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H18N6O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H18N6O5S |
| Smiles | N=C(/C1=C/c2ccc(-c(cc3)ccc3[N+]([O-])=O)o2)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H18N6O5S/c23-20-16(11-15-7-8-17(33-15)13-3-5-14(6-4-13)28(31)32)21(30)24-22-27(20)25-18(34-22)12-19(29)26-9-1-2-10-26/h3-8,11,23H,1-2,9-10,12H2 |
| InChIK | KFKRZSXEXFATPM-UHFFFAOYSA-N |
| TotalMolweight | 478.488 |
| Molweight | 478.488 |
| MonoisotopicMass | 478.105939 |
| CLogP | 1.3492 |
| CLogS | -3.817 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 339.23 |
| Relative PSA | 0.39448 |
| PolarSurfaceArea | 173.45 |
| Druglikeness | 3.0046 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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