3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-4.3657 -0.7861 -1.4856 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 1.3314 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 -3.3148 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 -2.5662 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 -0.2347 0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 0.3430 0.7319 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -0.6287 -3.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1076 -1.4599 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -0.9707 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -1.7324 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8672 -2.3981 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 0.0008 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -3.8572 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0079 -3.0052 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 -0.7016 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -4.0988 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -0.5652 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 -0.5272 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 2.2569 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -0.2633 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 -0.1477 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0702 0.4195 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 2.7508 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 3.6979 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 2.7073 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0144 -0.1488 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9311 1.0058 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 4.1497 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5390 3.6543 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8439 0.4378 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3113 1.0082 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 4.2273 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 -0.5840 -1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 -4.6798 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0637 -3.2501 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 -0.6831 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 -5.1110 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5724 -0.8828 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 0.0372 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 0.0704 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 2.3946 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 2.3265 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4372 -0.5921 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 1.4541 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 4.8856 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 4.0056 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9192 0.4477 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9720 1.4599 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1182 4.2634 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 5.2478 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7272 3.5899 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 2 0 0 0 0
5 12 1 0 0 0 0
6 20 2 0 0 0 0
6 22 1 0 0 0 0
7 33 3 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 30 1 0 0 0 0
26 43 1 0 0 0 0
27 31 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 31 2 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
4.2 InChI
InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+
4.3 InChIKey
VFSVKVQMZDJFQX-NBVRZTHBSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)OC2=C(C(=O)N3C=CC=C(C3=N2)C)C=C(C#N)C4=NC5=CC=CC=C5S4
4.5 Isomeric SMILES
CC1=CC(=CC=C1)OC2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C(\C#N)/C4=NC5=CC=CC=C5S4
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)
