CAS No.: 854111-49-2 — (Z)-5-((Z)-3-chloro-4-((S)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one ((S)-Ponesimod)

1. Primary Information

English name:	(Z)-5-((Z)-3-chloro-4-((S)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one
CAS No.:	854111-49-2
Molecular formula:	C₂₃H₂₅ClN₂O₄S
Molecular weight:	461.0 g/mol
SMILES:	CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	880	-20℃	in stock	-
Kehua Intelligence	250mg	98%	1480	-20℃	in stock	-
Kehua Intelligence	500mg	98%	2080	-20℃	in stock	-
Kehua Intelligence	1g	98%	2880	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 56 58 0 1 0 0 0 0 0999 V2000 -4.4211 -1.4856 2.4646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 0.5499 0.0314 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 -1.0006 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -2.6502 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 0.8356 1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9523 2.3821 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -0.3339 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 2.0375 0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -0.3804 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 0.8461 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -1.4981 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -1.1443 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -0.2787 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 -0.5291 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -2.0491 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -1.7772 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 3.0683 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -0.3262 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2486 0.6935 -0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7258 -0.1180 -2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 0.2543 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 4.4286 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -0.5763 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -1.2587 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 -1.7606 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -1.5341 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 -0.4750 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.5006 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -1.2744 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6988 2.0375 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 4.8177 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -0.6090 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -3.1068 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 3.1374 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.9099 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3717 -0.2484 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0123 -0.0780 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 -0.9726 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 0.8033 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -0.0576 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0212 0.1520 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 1.0104 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 5.1911 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 4.4234 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0941 -0.6920 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -1.9509 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -1.5465 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4628 -0.5119 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -1.0970 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9924 2.8318 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8133 2.0082 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 5.8206 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 4.1275 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 4.8262 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9350 1.1240 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5900 1.6918 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 55 1 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 27 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 31 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(5Z)-5-[[3-chloro-4-[(2S)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one

4.2 InChI

InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m0/s1

4.3 InChIKey

LPAUOXUZGSBGDU-KDFPNGMWSA-N

4.4 Canonical SMILES

CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C

4.5 Isomeric SMILES

CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@H](CO)O)Cl)/S1)C3=CC=CC=C3C

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)