CAS 76028-96-1

1 2D Structure

CAS 76028-96-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-butoxy-1-oxopropan-2-yl)oxyiminoacetic acid

2.1.2 InChI

InChI=1S/C11H16N4O5S/c1-3-4-5-19-10(18)6(2)20-14-7(9(16)17)8-13-11(12)21-15-8/h6H,3-5H2,1-2H3,(H,16,17)(H2,12,13,15)/b14-7-

2.1.3 InChI Key

HBJZQUOXCNYJOA-AUWJEWJLSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)C(C)ON=C(C1=NSC(=N1)N)C(=O)O

2.1.5 Isomeric SMILES

CCCCOC(=O)C(C)O/N=C(/C1=NSC(=N1)N)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 76028-96-1

2. (2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-butoxy-1-oxopropan-2-yl)oxyiminoacetic Acid

3. 1,2,4-thiadiazole-3-acetic Acid, 5-amino-a-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-, (z)-

4. Schembl10848336

5. (2e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(1-butoxy-1-oxopropan-2-yl)oxy]imino}acetic Acid

6. Bda02896

7. As-83322

8. A865565

2.2.2 Other Synonyms

1. 76028-96-1

2. Cas 76028-96-1

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆N₄O₅S
Molecular Weight	316.34 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	165
Heavy Atom Count	21
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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