3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
2.1814 -1.7393 0.1997 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -1.0395 0.1933 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -1.7950 1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 -2.9499 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 2.5393 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 2.3692 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4256 0.1953 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 -1.9087 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 -0.7418 -0.7171 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3376 0.1934 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 1.5012 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -0.7377 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 0.6510 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 0.5975 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 1.2484 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -1.3363 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -0.8262 -2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 1.4460 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 1.1630 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -0.5249 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8743 0.8624 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 0.3773 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -0.0858 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 1.2336 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3830 -0.6926 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -2.4154 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -1.8590 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2014 -0.4748 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -0.2187 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.5316 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0028 -0.9710 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7578 1.4945 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -0.7726 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 2.8602 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 2.0542 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2928 -0.2536 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 19 2 0 0 0 0
7 25 1 0 0 0 0
7 36 1 0 0 0 0
8 25 2 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
10 33 1 0 0 0 0
11 22 2 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
4.2 InChI
InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)
4.3 InChIKey
MTQQFYLGAZXHTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)C(=O)O
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)
