Structure details of probe SM311 and control SM311-NC
| SM311 | SM311-NC | |
|---|---|---|
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| IUPAC name | 1-(4-(3-(difluoro-methyl)-5-(2-(2-methyl-propionylamino)-thiazol-5-yl)-1H-pyrazol-1-yl)-phenylamino)-prop-2-en-1-one | 1-(4-(3-(difluoro-methyl)-5-(2-(methyl-(2-methyl-propionyl)-amino)-thiazol-5-yl)-1H-pyrazol-1-yl)-phenylamino)-prop-2-en-1-one |
| Molecular weight | 431.12 g/mol | 445.14 g/mol |
| SMILES | CC(C)C(Nc1ncc(c2cc(C(F)F)nn2c2ccc(cc2)NC(C=C)=O)s1)=O | CC(C)C(N(C)c1ncc(c2cc(C(F)F)nn2c2ccc(cc2)NC(C=C)=O)s1)=O |
| InChi | InChI=1S/C20H19F2N5O2S/c1-4-17(28)24-12-5-7-13(8-6-12)27-15(9-14(26-27)18(21)22)16-10-23-20(30-16)25-19(29)11(2)3/h4-11,18H,1H2,2-3H3,(H,24,28)(H,23,25,29) | InChI=1S/C21H21F2N5O2S/c1-5-18(29)25-13-6-8-14(9-7-13)28-16(10-15(26-28)19(22)23)17-11-24-21(31-17)27(4)20(30)12(2)3/h5-12,19H,1H2,2-4H3,(H,25,29) |
| InChi key | YOOKRVNCYQFKCT-UHFFFAOYSA-N | KMKGSCXRFNDZLB-UHFFFAOYSA-N |
| Molecular formular | C20H19F2N5O2S | C21H21F2N5O2S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 2 | 1 |