CAS 89604-92-2|tert-butyl 2-{[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy}-2-methylpropanoate|(Z)-tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d...

General Information

Structure

Molecular Formula

C₂₀H₂₂N₄O₄S₃

Molecular Mass

478.60808

Exact Mass

478.0803182

Charge

InChI

InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-

InChIKey

RCZJVHXVCSKDKB-OYKKKHCWSA-N

Canonic Smiles

Nc1scc(n1)/C(=N/OC(C(=O)OC(C)(C)C)(C)C)/C(=O)Sc1nc2c(s1)cccc2

Isomeric Smiles

C(=O)(C(C)(C)O/N=C(\C(=O)Sc1sc2c(n1)cccc2)/c1nc(sc1)N)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

16.336672

H Acceptors

H Donor

LogD (pH = 5.5)

5.7875366

LogD (pH = 7.4)

5.793403

Log P

5.7934785

Molar Refractivity

120.9703

Polarizability

47.96302

Polar Surface Area

116.76

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 2-{[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy}-2-methylpropanoate

Synonyms

(Z)-tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoate2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl)isopropoxyiminoacetate2-[[(Z)-[1-(2-Amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoic Acid 1,1-Dimethylethyl Ester

IUPAC Traditional name

tert-butyl 2-{[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy}-2-methylpropanoate

Names and Identifiers

Registration numbers

CAS Number

89604-92-2

PubChem CID

13577862

PubChem SID

162036246

Registration numbers

Properties