3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.0512 0.1089 1.0569 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 1.0485 -1.9167 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 -0.1078 0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 4.0599 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 2.5856 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 0.4339 0.6215 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 -1.5549 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.2560 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 -1.4942 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 -0.3835 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 1.7875 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 0.0862 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 -2.4605 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -1.3778 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9806 -0.8875 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4883 -2.1388 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 -1.1914 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 2.8115 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 -0.1431 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 0.4466 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1259 -0.7678 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1995 0.4112 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5025 -0.8031 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0392 -0.2138 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 1.8936 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 1.9571 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5285 1.0567 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -3.4355 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 -2.2317 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 -1.5759 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0359 -0.6651 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1654 -2.8749 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 -2.1340 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -0.9952 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 -1.2154 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6171 0.8705 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1575 -1.2843 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 4.7519 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1111 -0.2402 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
4.2 InChI
InChI=1S/C17H15FN2O3S/c18-12-5-1-4-8-15(12)23-9-10-24-17-19-13-6-2-3-7-14(13)20(17)11-16(21)22/h1-8H,9-11H2,(H,21,22)
4.3 InChIKey
ZNRFTUGFUAAFSR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)O)SCCOC3=CC=CC=C3F
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)
