3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
0.7363 -2.5106 0.1323 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -1.2721 -1.3274 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 0.8388 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4329 -0.4846 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3776 2.4850 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1743 0.6736 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -0.0949 0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9368 0.6434 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1808 1.0987 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4344 0.9083 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 1.2437 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5728 0.9196 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1800 0.4918 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -0.9374 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 -0.8182 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 -0.2941 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 -2.2742 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -1.0470 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 0.9639 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -3.4292 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 0.7176 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 -0.5408 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 1.4699 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 1.2488 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7521 -0.4250 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5317 1.1592 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3334 2.1724 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 0.5547 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6106 1.9746 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8397 0.3601 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 2.3200 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 0.6990 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 1.4330 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 1.2508 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8210 1.0484 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0498 -0.5771 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2507 0.6889 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -2.0203 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 1.5670 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -3.1165 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -3.9561 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 -4.1377 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 2.4535 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2875 2.8344 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 24 1 0 0 0 0
5 44 1 0 0 0 0
6 24 2 0 0 0 0
7 14 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]-2-fluorobenzoic acid
4.2 InChI
InChI=1S/C17H20FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
4.3 InChIKey
HSAOETBFVAWNRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCCOC1=C(SC(=N1)C2=CC(=C(C=C2)C(=O)O)F)C
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)
