CAS No.: 872573-93-8 — (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one (Ro-3306)

1. Primary Information

English name:	(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
CAS No.:	872573-93-8
Molecular formula:	C₁₈H₁₃N₃OS₂
Molecular weight:	351.4 g/mol
SMILES:	C1=CC2=C(C=CC(=C2)C=C3C(=O)NC(=NCC4=CC=CS4)S3)N=C1
Structural class:
Other identifiers:	RO 3306 RO-3306 RO3306

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	96%	280	-20℃	in stock	-
Kehua Intelligence	5mg	96%	400	-20℃	in stock	-
Kehua Intelligence	10mg	96%	528	-20℃	in stock	-
Kehua Intelligence	25mg	96%	1120	-20℃	in stock	-
Kehua Intelligence	50mg	96%	1920	-20℃	in stock	-
Kehua Intelligence	100mg	96%	3360	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 40 0 0 0 0 0 0 0999 V2000 0.4743 0.0227 0.2544 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -1.9505 -0.9424 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 3.6965 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.8493 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -0.2296 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 -1.3829 1.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 1.0782 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -0.5049 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 0.3299 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -0.5932 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 1.9399 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 1.5873 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 0.9962 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 0.1663 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 0.5322 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 2.5243 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 -1.2692 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 0.4193 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 -0.5410 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9705 -2.0839 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 -2.1045 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 -0.4591 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 -1.5680 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -2.4552 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 0.3911 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 2.9601 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 1.5713 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 0.1196 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -1.2339 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 1.2407 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 0.8313 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 2.3441 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -2.6814 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 -2.7226 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 0.3550 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -1.7079 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 -3.3757 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 15 2 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 21 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one

4.2 InChI

InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-

4.3 InChIKey

XOLMRFUGOINFDQ-YBEGLDIGSA-N

4.4 Canonical SMILES

C1=CC2=C(C=CC(=C2)C=C3C(=O)NC(=NCC4=CC=CS4)S3)N=C1

4.5 Isomeric SMILES

C1=CC2=C(C=CC(=C2)/C=C\3/C(=O)NC(=NCC4=CC=CS4)S3)N=C1

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)