3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
Formula:C21H17N2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is a drug-like molecule.
| MolName | 3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole |
| MolecularFormula | C21H17N2S2 |
| Smiles | C1C(/C=C(/CC2)\c3[n+]2c(cccc2)c2s3)=C2Sc(cccc3)c3N2C1 |
| InChI | InChI=1S/C21H17N2S2/c1-3-7-18-16(5-1)22-11-9-14(20(22)24-18)13-15-10-12-23-17-6-2-4-8-19(17)25-21(15)23/h1-8,13H,9-12H2/q+1 |
| InChIK | HEZXQAGUUUWOJB-UHFFFAOYSA-N |
| TotalMolweight | 361.512 |
| Molweight | 361.512 |
| MonoisotopicMass | 361.083313 |
| CLogP | 0.8006 |
| CLogS | -4.685 |
| H Acceptors | 2 |
| TotalSurfaceArea | 250.82 |
| Relative PSA | 0.17606 |
| PolarSurfaceArea | 60.66 |
| Druglikeness | 3.4805 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole | 2 - 3-[(Z)-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidenemethyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
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