(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C18H12N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(thiophen-2-ylmethyl)-[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-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C18H12N4O3S2 |
| Smiles | N=C(/C1=C/c(cc2)cc3c2OCO3)N2N=C(Cc3cccs3)SC2=NC1=O |
| InChI | InChI=1S/C18H12N4O3S2/c19-16-12(6-10-3-4-13-14(7-10)25-9-24-13)17(23)20-18-22(16)21-15(27-18)8-11-2-1-5-26-11/h1-7,19H,8-9H2 |
| InChIK | KRYLVELGESDNMK-UHFFFAOYSA-N |
| TotalMolweight | 396.45 |
| Molweight | 396.45 |
| MonoisotopicMass | 396.035081 |
| CLogP | 1.9801 |
| CLogS | -3.692 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 272.48 |
| Relative PSA | 0.41493 |
| PolarSurfaceArea | 140.88 |
| Druglikeness | 5.6395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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