3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.7161 -2.8754 -0.8853 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 2.0733 -0.6949 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 1.3508 -3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -2.0778 0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 -0.5549 -1.9327 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 -2.1234 2.5720 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 -0.3662 -0.6459 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 0.5800 1.4111 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 0.6135 0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5692 1.4981 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 0.5684 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -0.7767 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3002 0.7664 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 -1.2777 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 1.1022 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 -0.0054 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 1.0619 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 -0.0458 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 0.4878 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 -1.5204 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 -2.4453 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9196 0.4443 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0113 -1.6202 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 0.6386 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 2.7189 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 1.7851 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 1.1049 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 2.3473 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 1.9107 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -1.0499 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 1.5520 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 -0.4306 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2924 1.4793 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2346 -0.4978 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -3.3637 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 -1.9367 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3156 0.4983 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3402 1.2917 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2685 -0.4839 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 -0.1195 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 3.7167 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 1.9342 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 13 2 0 0 0 0
4 23 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 20 3 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 40 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
4.2 InChI
InChI=1S/C18H16N4O2S2/c1-11-2-4-12(5-3-11)13-8-15(23)21-17(14(13)9-19)26-10-16(24)22-18-20-6-7-25-18/h2-7,13H,8,10H2,1H3,(H,21,23)(H,20,22,24)
4.3 InChIKey
LOQIRQHGJVGIEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2CC(=O)NC(=C2C#N)SCC(=O)NC3=NC=CS3
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)
