Structure details of probe BTZO-1 and control BTZO-4
| BTZO-1 | BTZO-4 | |
|---|---|---|
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| IUPAC name | 2-(2-pyridyl)-1,3-benzothiazin-4-one | 2-(2-pyridyl)-2,3-dihydro-1,3-benzothiazin-4-one |
| Molecular weight | 240 g/mol | 242.1 g/mol |
| SMILES | c1ccc2c(c1)C(N=C(c1ccccn1)S2)=O | c1ccc2c(c1)C(NC(c1ccccn1)S2)=O |
| InChi | InChI=1S/C13H8N2OS/c16-12-9-5-1-2-7-11(9)17-13(15-12)10-6-3-4-8-14-10/h1-8H | InChI=1S/C13H10N2OS/c16-12-9-5-1-2-7-11(9)17-13(15-12)10-6-3-4-8-14-10/h1-8,13H,(H,15,16) |
| InChi key | GBAKVEWPYUIGHN-UHFFFAOYSA-N | VNQMNFPFGNMBPO-UHFFFAOYSA-N |
| Molecular formular | C13H8N2OS | C13H10N2OS |
| Number of chiral centres | 0 | 1 |
| Number of rotational bonds | 1 | 1 |
| Number of hydrogen bond acceptors | 5 | 4 |
| Number of hydrogen bond donors | 0 | 1 |