3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-3.4174 -1.0814 -0.0943 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 -1.6402 -1.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 -1.8326 1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 2.7071 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 0.4478 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 0.6245 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 1.8004 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 0.5682 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5087 -0.1030 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0201 1.2456 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 -0.6018 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 1.1825 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -0.6669 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 -0.3945 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 0.9449 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2241 1.5185 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0510 1.4054 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2274 -0.8373 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0500 1.2514 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 0.9162 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 -1.3630 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 1.5049 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 1.1602 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 0.9747 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 1.4519 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 1.2663 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2671 -1.9315 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -1.7457 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -2.8620 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -2.6762 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 -3.2343 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5238 -0.8302 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5355 -0.0109 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 1.9930 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6494 1.5769 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9261 -1.5929 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6803 0.0714 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 2.2011 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 0.5653 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 -1.4470 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -0.9607 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 0.9715 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1430 1.4597 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 2.4341 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 -1.4745 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0096 -1.3554 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3235 -0.7529 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 2.2786 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 1.2967 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 0.7056 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 2.7863 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 1.1130 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 0.8049 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 1.6332 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 1.3080 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -1.6519 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 -1.3208 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 -3.2953 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -2.9651 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -3.9575 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one
4.2 InChI
InChI=1S/C24H29N3O3S/c1-24(2,3)27-23(28)21(22(31(27,29)30)18-10-6-4-7-11-18)25-19-12-14-20(15-13-19)26-16-8-5-9-17-26/h4,6-7,10-15,25H,5,8-9,16-17H2,1-3H3
4.3 InChIKey
IVANYIPLGFVBGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)N1C(=O)C(=C(S1(=O)=O)C2=CC=CC=C2)NC3=CC=C(C=C3)N4CCCCC4
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)
