2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C8H10N4O4S — CID 18640128

IUPAC2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(/C=O)c1nsc(N)n1)C(=O)O
InChIInChI=1S/C8H10N4O4S/c1-8(2,6(14)15)16-11-4(3-13)5-10-7(9)17-12-5/h3H,1-2H3,(H,14,15)(H2,9,10,12)/b11-4-
InChIKeyYAPFDHZEILQJBV-WCIBSUBMSA-N
MW258.26 g/mol
LogP-0.10
Rot. Bonds5

About 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 18640128) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID18640128
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Name2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(/C=O)c1nsc(N)n1)C(=O)O
InChIInChI=1S/C8H10N4O4S/c1-8(2,6(14)15)16-11-4(3-13)5-10-7(9)17-12-5/h3H,1-2H3,(H,14,15)(H2,9,10,12)/b11-4-
InChIKeyYAPFDHZEILQJBV-WCIBSUBMSA-N
XLogP-0.10
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
3-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxypropanoic acid
CID 173411363
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetaldehyde
CID 173377652
tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
CID 86743943
(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172956746
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676
(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88678628
(NZ)-N-[1-(5-amino-1,2,4-thiadiazol-3-yl)ethylidene]hydroxylamine;methyl formate
CID 143957938
2-[[2-amino-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 54419439
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
CID 59541610
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88765513

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 18640128) is 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(/C=O)c1nsc(N)n1)C(=O)O.
What is the InChIKey of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is YAPFDHZEILQJBV-WCIBSUBMSA-N. The full InChI is InChI=1S/C8H10N4O4S/c1-8(2,6(14)15)16-11-4(3-13)5-10-7(9)17-12-5/h3H,1-2H3,(H,14,15)(H2,9,10,12)/b11-4-.
What are the key properties of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 258.26 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 18640128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).