3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
1.3449 2.8707 0.0568 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 -0.8353 -1.1956 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 -1.4947 0.8159 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2511 -2.3797 -0.8912 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 3.0423 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 -4.4863 0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -2.8450 -0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 1.2323 1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8226 -0.0963 1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3356 0.5835 1.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 -1.1474 -0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 1.5776 -1.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 1.9670 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 1.6891 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 -0.8338 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 0.6524 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 1.8355 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 -0.3159 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 1.8568 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 1.0099 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 -2.2930 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 -0.3452 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 -0.1338 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8429 2.0545 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 1.0511 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 -1.1904 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 -3.1923 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5514 -0.5852 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 0.7516 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 1.6668 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 3.0388 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 -2.5611 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -2.4523 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3858 -1.2718 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 2.9772 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 1.2214 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 -1.2442 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1952 1.1986 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 -5.1064 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 27 1 0 0 0 0
6 39 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 18 2 0 0 0 0
11 28 1 0 0 0 0
12 20 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
21 27 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
28 29 2 0 0 0 0
28 37 1 0 0 0 0
29 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
4.2 InChI
InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
4.3 InChIKey
YRGPAXAVTDMKDK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
