A1DAD
Summary
| Name: | 3-chloro-5-{[(1S)-1-methoxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-4H-1,2,6-thiadiazin-4-one |
| Formula: | C13 H9 Cl N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 340.739 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-chloro-5-{[(1S)-1-methoxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-4H-1,2,6-thiadiazin-4-one |
| OpenEye OEToolkits | 3.1.0.0 | 3-chloranyl-5-[[(1~{S})-1-methoxy-1-methyl-3-oxidanylidene-2-benzofuran-4-yl]oxy]-1,2,6-thiadiazin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1C(Oc2cccc3c2C(=O)OC3(C)OC)=NSN=C1Cl |
| InChI | InChI | 1.06 | InChI=1S/C13H9ClN2O5S/c1-13(19-2)6-4-3-5-7(8(6)12(18)21-13)20-11-9(17)10(14)15-22-16-11/h3-5H,1-2H3/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | RQJUWVIMZLHWNC-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@]1(C)OC(=O)c2c(OC3=NSN=C(Cl)C3=O)cccc12 |
| SMILES | CACTVS | 3.385 | CO[C]1(C)OC(=O)c2c(OC3=NSN=C(Cl)C3=O)cccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]1(c2cccc(c2C(=O)O1)OC3=NSN=C(C3=O)Cl)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(c2cccc(c2C(=O)O1)OC3=NSN=C(C3=O)Cl)OC |
