S-2-Benzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino)thioacetate

Base Information

• Chemical Name: S-2-Benzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino)thioacetate
• CAS No.: 89605-09-4
• Molecular Formula: C18H18N4O4S3
• Molecular Weight: 450.56
• DSSTox Substance ID: DTXSID50550560
• Nikkaji Number: J133.212K
• Mol file: 89605-09-4.mol

Synonyms:89605-09-4;BAEM;S-2-Benzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino)thioacetate;tert-butyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate;Acetic acid,[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-, 1,1-dimethylethyl ester;SCHEMBL8721740;DTXSID50550560;tert-Butyl (Z)-2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate;AKOS015964284;AC-5572;2-Mercaptobenzothazolyl(Z)-2-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonylmethoxyimino)acetate;tert-Butyl {[(E)-{1-(2-amino-1,3-thiazol-4-yl)-2-[(1,3-benzothiazol-2-yl)sulfanyl]-2-oxoethylidene}amino]oxy}acetate

Chemical Property of S-2-Benzothiazolyl (Z)-2-(2-aminothiazol-4-yl)-2-(t-butoxycarbonylmethoxyimino)thioacetate

Chemical Property:

• Vapor Pressure: 3.4E-15mmHg at 25°C
• Refractive Index: 1.702
• Boiling Point: 617.9oC at 760 mmHg
• PKA: 0.89±0.10(Predicted)
• Flash Point: 327.5oC
• PSA: 198.54000
• Density: 1.49g/cm3
• LogP: 4.29750
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 450.04901859
• Heavy Atom Count: 29
• Complexity: 643

Purity/Quality:

99% ^*data from raw suppliers

S-2-BENZOTHIAZOLYL (Z) -2-(2-AMINOTHIAZOL-4-YL)-2-TRITYLOXY IMINOTHIOACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
• Isomeric SMILES: CC(C)(C)OC(=O)CO/N=C(\C1=CSC(=N1)N)/C(=O)SC2=NC3=CC=CC=C3S2