(6E)-2-(iodomethyl)-6-(2-phenylethylidene)-2,3-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
Formula:C14H13NOIS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6E)-2-(iodomethyl)-6-(2-phenylethylidene)-2,3-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one is a drug-like molecule.
| MolName | (6E)-2-(iodomethyl)-6-(2-phenylethylidene)-2,3-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one |
| MolecularFormula | C14H13NOIS2 |
| Smiles | O=C1[N+](CC(CI)S2)=C2S/C1=C/Cc1ccccc1 |
| InChI | InChI=1S/C14H13INOS2/c15-8-11-9-16-13(17)12(19-14(16)18-11)7-6-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2/q+1/t11-/m0/s1 |
| InChIK | VRXLRXCJCGVXLN-NSHDSACASA-N |
| TotalMolweight | 402.295 |
| Molweight | 402.295 |
| MonoisotopicMass | 401.948327 |
| CLogP | 4.2439 |
| CLogS | -3.523 |
| H Acceptors | 2 |
| TotalSurfaceArea | 216.77 |
| Relative PSA | 0.19754 |
| PolarSurfaceArea | 70.68 |
| Druglikeness | -0.1475 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; tert. immonium |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (6E)-2-(iodomethyl)-6-(2-phenylethylidene)-2,3-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one | 2 - (6E)-2-(iodomethyl)-6-(2-phenylethylidene)-2,3-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off