CAS No.: 80756-85-0 — S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate (AE-活性酯)

1. Primary Information

English name:	S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate
CAS No.:	80756-85-0
Molecular formula:	C₁₃H₁₀N₄O₂S₃
Molecular weight:	350.4 g/mol
SMILES:	CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	Purity≥98%	160	2-8℃	in stock	-
Kehua Intelligence	5g	97%	19	2-8℃	in stock	-
Kehua Intelligence	25g	97%	35	2-8℃	in stock	-
Kehua Intelligence	100g	97%	121	2-8℃	in stock	-
Kehua Intelligence	500g	97%	448	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 32 34 0 0 0 0 0 0 0999 V2000 2.9109 1.3374 1.6092 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.2663 1.1141 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -3.1298 0.1347 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 1.1331 -1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 2.9586 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.1731 -0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -0.8592 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 1.7015 -0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 -2.7561 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 0.3169 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -0.4197 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 0.1780 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -1.3266 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 0.7282 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -0.7263 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -1.4699 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -0.6343 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 0.7470 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 1.0579 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -1.7072 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 -2.1578 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 3.9351 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 0.7552 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.9124 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -0.8490 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -2.1685 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -1.7600 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -3.7638 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2547 -2.2188 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 4.9183 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 3.9312 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 3.7478 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 17 1 0 0 0 0 7 21 2 0 0 0 0 8 18 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 20 27 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

S-(1,3-benzothiazol-2-yl) (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioate

4.2 InChI

InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10-

4.3 InChIKey

COFDRZLHVALCDU-YVLHZVERSA-N

4.4 Canonical SMILES

CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2

4.5 Isomeric SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2

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)