A1CQH
Summary
| Name: | 2-[(2S)-6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-[(2S)-2,3-dihydroxypropyl]acetamide |
| Formula: | C13 H15 Cl N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 330.787 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(2S)-6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-[(2S)-2,3-dihydroxypropyl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{S})-2,3-bis(oxidanyl)propyl]-2-[(2~{S})-6-chloranyl-3-oxidanylidene-4~{H}-1,4-benzothiazin-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(O)CNC(=O)CC1Sc2ccc(Cl)cc2NC1=O |
| InChI | InChI | 1.06 | InChI=1S/C13H15ClN2O4S/c14-7-1-2-10-9(3-7)16-13(20)11(21-10)4-12(19)15-5-8(18)6-17/h1-3,8,11,17-18H,4-6H2,(H,15,19)(H,16,20)/t8-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | NGCNKZIOBNPFTI-KWQFWETISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O |
| SMILES | CACTVS | 3.385 | OC[CH](O)CNC(=O)C[CH]1Sc2ccc(Cl)cc2NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1Cl)NC(=O)[C@@H](S2)CC(=O)NC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1Cl)NC(=O)C(S2)CC(=O)NCC(CO)O |
