A1ABK
Summary
| Name: | methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate |
| Formula: | C13 H17 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 299.343 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate |
| OpenEye OEToolkits | 2.0.7 | methyl 2-[(3~{R},4~{S})-3-ethyl-4-oxidanyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)CN1C(CC)C(O)c2ccccc2S1(=O)=O |
| InChI | InChI | 1.06 | InChI=1S/C13H17NO5S/c1-3-10-13(16)9-6-4-5-7-11(9)20(17,18)14(10)8-12(15)19-2/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13+/m1/s1 |
| InChIKey | InChI | 1.06 | UMEAPODGVBXJKU-MFKMUULPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1[C@@H](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O |
