(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C19H17N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C19H17N5O4S |
| Smiles | N=C(/C1=C/c(cc2)cc3c2OCO3)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C19H17N5O4S/c20-17-12(7-11-3-4-13-14(8-11)28-10-27-13)18(26)21-19-24(17)22-15(29-19)9-16(25)23-5-1-2-6-23/h3-4,7-8,20H,1-2,5-6,9-10H2 |
| InChIK | AMFPTOLHLCGYGX-UHFFFAOYSA-N |
| TotalMolweight | 411.441 |
| Molweight | 411.441 |
| MonoisotopicMass | 411.100125 |
| CLogP | 0.8609 |
| CLogS | -2.608 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 286.37 |
| Relative PSA | 0.38164 |
| PolarSurfaceArea | 132.95 |
| Druglikeness | 7.2679 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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