3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
5.5102 -0.3381 -1.3127 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.5959 -0.3395 -1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 1.8378 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4970 -0.9505 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 -0.7649 0.7972 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 1.7417 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 3.2755 -1.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 2.1054 2.9033 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5067 0.3018 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8735 -1.4103 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7891 -0.7762 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2612 0.0991 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5950 -1.5734 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -0.3627 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 -1.0093 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 0.6620 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 0.4016 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -0.6259 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 1.0456 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 0.8120 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 1.6269 0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6108 0.1239 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 2.2227 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 -1.9789 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 -2.0079 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 2.3025 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 3.2153 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6217 -3.1556 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -3.2603 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 -4.3817 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 -4.4357 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 3.7095 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 1.8877 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 0.6475 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 1.0964 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4178 -0.6876 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8703 -2.3738 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -1.7236 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 -0.0448 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 -0.6255 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3230 1.0465 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6378 -1.8586 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1348 -2.3557 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9917 -1.8211 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 1.1713 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -1.1359 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0817 1.8488 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 -0.0592 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 1.1715 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 2.1143 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 3.5944 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 -3.1211 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 -3.3139 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 -5.3045 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -5.3985 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 4.4916 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 22 2 0 0 0 0
5 25 1 0 0 0 0
6 23 2 0 0 0 0
6 26 1 0 0 0 0
7 26 2 0 0 0 0
7 32 1 0 0 0 0
8 33 3 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
21 50 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
27 32 2 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
4.2 InChI
InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
4.3 InChIKey
XCPPIJCBCWUBNT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4
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)
