(6Z)-5-imino-6-(naphthalen-1-ylmethylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C22H19N5O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-6-(naphthalen-1-ylmethylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-5-imino-6-(naphthalen-1-ylmethylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C22H19N5O2S |
| Smiles | N=C(/C1=C/c2cccc3ccccc23)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C22H19N5O2S/c23-20-17(12-15-8-5-7-14-6-1-2-9-16(14)15)21(29)24-22-27(20)25-18(30-22)13-19(28)26-10-3-4-11-26/h1-2,5-9,12,23H,3-4,10-11,13H2 |
| InChIK | NSHHNYHELNCKKO-UHFFFAOYSA-N |
| TotalMolweight | 417.492 |
| Molweight | 417.492 |
| MonoisotopicMass | 417.125945 |
| CLogP | 1.9439 |
| CLogS | -3.503 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 300.71 |
| Relative PSA | 0.29693 |
| PolarSurfaceArea | 114.49 |
| Druglikeness | 7.339 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-6-(naphthalen-1-ylmethylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-6-(naphthalen-1-ylmethylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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