3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
6.9038 1.8106 -0.1012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1075 -2.7948 0.2127 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 0.5148 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 -0.7768 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -0.2819 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 0.2846 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6161 1.7127 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 -0.4385 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 2.0369 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 0.6838 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0574 -0.3805 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 -1.1376 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 -0.9780 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9228 -0.3054 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 -2.3485 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 -0.9476 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 0.9911 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 -0.2933 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 1.6454 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 1.0032 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9132 0.3151 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3107 2.4234 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7608 1.7547 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5518 -0.8311 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3311 -1.2386 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 2.3917 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 2.7550 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1590 -1.4031 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0115 -0.4275 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9600 0.1746 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 -1.5233 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 -3.1042 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -1.9500 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 1.5106 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 -0.8040 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3506 2.6551 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(4-chlorophenyl)-N-[(Z)-(3-methylcyclopentylidene)amino]-1,3-thiazol-2-amine
4.2 InChI
InChI=1S/C15H16ClN3S/c1-10-2-7-13(8-10)18-19-15-17-14(9-20-15)11-3-5-12(16)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H,17,19)/b18-13-
4.3 InChIKey
FDFJAFXMIJWFOL-AQTBWJFISA-N
4.4 Canonical SMILES
CC1CCC(=NNC2=NC(=CS2)C3=CC=C(C=C3)Cl)C1
4.5 Isomeric SMILES
CC1CC/C(=N/NC2=NC(=CS2)C3=CC=C(C=C3)Cl)/C1
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)
