CAS No.: 6320-51-0 — 5-(4-Methoxybenzylidene)-1,3-thiazolidine-2,4-dione (NSC 31205)

1. Primary Information

English name:	5-(4-Methoxybenzylidene)-1,3-thiazolidine-2,4-dione
CAS No.:	6320-51-0
Molecular formula:	C₁₁H₉NO₃S
Molecular weight:	235.26 g/mol
SMILES:	COC1=CC=C(C=C1)C=C2C(=O)NC(=O)S2
Structural class:
Other identifiers:	5-(4-methoxybenzylidene)thiazolidine-2,4-dione SKLB 010 SKLB-010 SKLB010

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	560	-20℃	in stock	-
Kehua Intelligence	10mg	98%	880	-20℃	in stock	-
Kehua Intelligence	25mg	98%	1440	-20℃	in stock	-
Kehua Intelligence	50mg	98%	2240	-20℃	in stock	-
Kehua Intelligence	100mg	98%	3520	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 26 0 0 0 0 0 0 0999 V2000 -1.7644 1.2816 -0.1267 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 0.5632 -0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -2.1530 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 2.3997 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 0.0825 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.7470 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -1.2056 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.4321 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -0.6669 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.3868 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 0.1335 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -0.2269 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 0.0535 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.9698 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 1.3583 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 0.9158 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -2.2832 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -0.9445 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -0.4447 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -0.1667 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 0.3174 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 -0.0836 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 0.0540 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 1.7670 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 1.2344 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(5Z)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

4.2 InChI

InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9/h2-6H,1H3,(H,12,13,14)/b9-6-

4.3 InChIKey

VRUKGUBMRBLJJW-TWGQIWQCSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C=C2C(=O)NC(=O)S2

4.5 Isomeric SMILES

COC1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)S2

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)