N-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
Formula:C12H13N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine |
| MolecularFormula | C12H13N3O2S2 |
| Smiles | O=S1(CC2SC(N/N=C\c3ccccc3)=NC2C1)=O |
| InChI | InChI=1S/C12H13N3O2S2/c16-19(17)7-10-11(8-19)18-12(14-10)15-13-6-9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H,14,15) |
| InChIK | CKWZPRNOZDFSSE-UHFFFAOYSA-N |
| TotalMolweight | 295.386 |
| Molweight | 295.386 |
| MonoisotopicMass | 295.044917 |
| CLogP | 1.1011 |
| CLogS | -3.663 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 204.04 |
| Relative PSA | 0.39478 |
| PolarSurfaceArea | 104.57 |
| Druglikeness | 1.0712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - N-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine | 2 - N-[(Z)-benzylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
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