2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid

C10H14N4O5S — CID 88765407

IUPAC2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid
SMILESCCOC(=O)CC(C)ON=C(C(=O)O)c1nsc(N)n1
InChIInChI=1S/C10H14N4O5S/c1-3-18-6(15)4-5(2)19-13-7(9(16)17)8-12-10(11)20-14-8/h5H,3-4H2,1-2H3,(H,16,17)(H2,11,12,14)
InChIKeyPLINKJZIBDZONT-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.27
Rot. Bonds7

About 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid (PubChem CID 88765407) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid.

Molecular Properties

Compound Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid
PubChem CID88765407
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid
SMILESCCOC(=O)CC(C)ON=C(C(=O)O)c1nsc(N)n1
InChIInChI=1S/C10H14N4O5S/c1-3-18-6(15)4-5(2)19-13-7(9(16)17)8-12-10(11)20-14-8/h5H,3-4H2,1-2H3,(H,16,17)(H2,11,12,14)
InChIKeyPLINKJZIBDZONT-UHFFFAOYSA-N
XLogP0.27
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
CID 139612213
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2,2-difluoroethoxyimino)acetic acid
CID 54451404
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-ynoxyiminoacetic acid
CID 54294179
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3,3-dimethylcyclobutyl)oxyiminoacetic acid
CID 10754504
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676
ethyl (2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopropyloxyiminoacetate
CID 22156252
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetic acid
CID 54111164
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801
2-[[2-amino-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 54419439

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid?
The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid (CID 88765407) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid.
What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid?
The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid is CCOC(=O)CC(C)ON=C(C(=O)O)c1nsc(N)n1.
What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid?
The InChIKey is PLINKJZIBDZONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-3-18-6(15)4-5(2)19-13-7(9(16)17)8-12-10(11)20-14-8/h5H,3-4H2,1-2H3,(H,16,17)(H2,11,12,14).
What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid?
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid has a molecular weight of 302.31 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-ethoxy-4-oxobutan-2-yl)oxyiminoacetic acid is sourced from PubChem (CID 88765407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).