- Improvement on synthesis of an intermediate for cefiximeLi, Aijun; Feng, Bao; Liu, Qianchun, Jingxi Huagong Zhongjianti, 2010, 40(2), 48-50
Cas no 89605-09-4 (2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate)
89605-09-4 structure
Product Name:2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate
CAS No:89605-09-4
MF:C18H18N4O4S3
MW:450.554919719696
CID:61293
Update Time:2023-11-15
2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate Chemical and Physical Properties
Names and Identifiers
-
- 2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate
- DAEM
- MICA ESTER
- (S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate
- S-2-BENZOTHIAZOLYL( Z )-2-(2-AMINOTHIAZOL-4-YL)-2-(T-BUTOXYCARBONYLMETHOXYIMINO) THIOACETATE (DAEM)
- S)-2-Benzothiazolyl (Z)-2-(2-aminothiazole-4-yl)-2-methoxycarbonylmethoxyiminothioacetate
- BAEM
- FAEM
- Aceticacid, [[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-,1,1-dimethylethyl ester (9CI)
- Acetic acid,[[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-,1,1-dimethylethyl ester, (Z)-
- 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]acetate (ACI)
- Acetic acid, [[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-, 1,1-dimethylethyl ester (9CI)
- Acetic acid, [[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-, 1,1-dimethylethyl ester, (Z)- (ZCI)
-
- Inchi： 1S/C18H18N4O4S3/c1-18(2,3)26-13(23)8-25-22-14(11-9-27-16(19)20-11)15(24)29-17-21-10-6-4-5-7-12(10)28-17/h4-7,9H,8H2,1-3H3,(H2,19,20)/b22-14-
- InChI Key： KVKDHRUVQQPKCW-HMAPJEAMSA-N
- SMILES： S(C1SC2C=CC=CC=2N=1)C(=O)/C(/C1N=C(N)SC=1)=N\OCC(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 450.04900
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 29
- Rotatable Bond Count: 9
- Complexity: 643
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 5
Experimental Properties
- PSA: 198.54000
- LogP: 4.29750
2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate Production Method
Production Method 1
Reaction Conditions
1.1 Reagents: Triethylamine , Triethyl phosphite Solvents: Acetonitrile ; 3 h, rt
Reference
Production Method 2
Reaction Conditions
1.1 Reagents: 4-Methylmorpholine , Triphenylphosphine Solvents: Acetonitrile ; 2 h, rt
1.2 2 h, rt; 6 h, rt; overnight, 0 °C; 4 h, -15 °C
1.2 2 h, rt; 6 h, rt; overnight, 0 °C; 4 h, -15 °C
Reference
- Synthesis of [[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]acetic acid 1,1-dimethylethyl ester (cefixime side chain thioester)Ge, Hong-yu; Ma, Wei-xing; Xu, Xing-you, Zhongguo Xinyao Zazhi, 2008, 17(2), 135-137
2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate Raw materials
- 1,3-benzothiazole-2-thiol
- (Z)-2-(2-Aminothiazol-4-yl)-2-(tert-butoxycarbonylmethoxyimino)acetic Acid
2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate Preparation Products
2-Mercaptobenzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino) acetate Related Literature
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
-
Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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