4-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl-1,3-thiazol-2-amine | 94088-75-2
4-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl-1,3-thiazol-2-amine
94088-75-2
C13H10N4O2S3
350.439097881317
名称和标识符
MDL |
MFCD00071547 |
InChIKey |
COFDRZLHVALCDU-UHFFFAOYSA-N |
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) |
SMILES |
O=C(C(C1=CSC(N)=N1)=NOC)SC1SC2C(=CC=CC=2)N=1 |
别名信息
- 中文别名 -
- 头孢甲肟杂质26
- S-2-苯并噻唑基-2-氨基-alpha-(甲氧亚氨基)-4-噻唑硫代乙酸酯
- 英文别名 -
- 4-Thiazoleethanethioicacid, 2-amino-a-(methoxyimino)-,S-2-benzothiazolyl ester
- S-benzothiazol-2-yl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate
- S-2-Benzothiazolyl 2-amino-α-(methoxyimino)-4-thiazoleethanethioate (ACI)
- 2-(2-Amino-4-thiazol)-2 (z) methoxyl-imino acetic acid
- 4-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl-1,3-thiazol-2-amine
- S-Benzo[d]thiazol-2-yl 2-(2-aminothiazol-4-yl)-2-(methoxyimino)ethanethioate
物化性质
实验特性
折射率 |
1.8 |
沸点 |
563.2°Cat760mmHg |
闪点 |
294.4°C |
密度 |
1.63 |
计算特性
精确分子量 |
349.996588 |
氢键供体数量 |
2 |
氢键受体数量 |
4 |
可旋转化学键数量 |
5 |
同位素质量 |
349.996588 |
重原子数量 |
22 |
复杂度 |
451 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
1 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
拓扑分子极性表面积 |
172 |
合成路线
合成路线:1 步
1.1
Reagents:
Triphenylphosphine
Solvents:
1,2-Dichloroethane
;
30 min, rt; rt → 0 °C
1.2
0 °C; 5 h, 0 °C
参考文献:
Synthesis of AE-active ester
Ge, Hong-yu;
Ma, Wei-xing;
Xu, Xing-you,
Jiangsu Huagong,
2007,
35(1),
32-34
合成路线:1 步
1.1
Reagents:
Triethylamine
,
Isobutyl chloroformate
Solvents:
Acetonitrile
,
Dichloromethane
;
1 h, 5 - 10 °C; 1 - 2 h, 5 - 10 °C
1.2
2 - 3 h, 25 - 30 °C
参考文献:
Method for synthesizing AE active ester
,
China,
,
,
合成路线:1 步
1.1
Reagents:
Triphenylphosphine
Catalysts:
Pyridine
Solvents:
Dichloromethane
;
rt; 8 h, 20 - 25 °C
参考文献:
Process for preparation of Ae-active ester
,
China,
,
,
合成路线:1 步
1.1
Reagents:
Triethylamine
,
Triethyl phosphite
Solvents:
Acetonitrile
,
Dichloromethane
;
15.5 - 17 °C; 1.5 h, 15.5 - 17 °C; 17 °C → 20 °C; 40 min, 20 °C
参考文献:
Microwave-assistant method for synthesis of AE-active ester from aminothiazolyloximic acid, dithiodibenzothiazole and triethyl phosphite
,
China,
,
,
合成路线:1 步
1.1
Reagents:
Triethylamine
,
Triphenylphosphine
Solvents:
Acetonitrile
,
Dichloromethane
;
1 h, rt
1.2
30 °C; 4 - 5 h, 30 °C
参考文献:
Synthesis of MAEM
Sun, Jian,
Zhongguo Kangshengsu Zazhi,
2012,
37(11),
837-839
合成路线:1 步
1.1
Reagents:
Triethylamine
,
Triethyl phosphite
,
Tristearin
Solvents:
Acetonitrile
,
Dichloromethane
;
3 h, 25 °C
参考文献:
Method for synthesizing benzothiazol-2-yl (Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate
,
China,
,
,
合成路线:1 步
1.1
Catalysts:
Triethylamine
Solvents:
Toluene
;
24 h, 95 - 100 °C
参考文献:
Transesterification method for synthesizing AE active ester
,
China,
,
,
合成路线:1 步
1.1
Reagents:
Sodium methoxide
Solvents:
Methanol
;
5 min, rt
1.2
16 h, rt
1.3
Reagents:
Hydrochloric acid
Solvents:
Water
;
acidified
参考文献:
Discovery of 2-(5-nitrothiazol-2-ylthio)benzo[d]thiazoles as novel c-Jun N-terminal kinase inhibitors
De, Surya K.;
Chen, Li-Hsing;
Stebbins, John L.;
Machleidt, Thomas;
Riel-Mehan, Megan; et al,
Bioorganic & Medicinal Chemistry,
2009,
17(7),
2712-2717
4-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl-1,3-thiazol-2-amine推荐生产厂家