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

C8H10Cl2N4O4S — CID 131737859

IUPAC2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(O/N=C(/C(=O)Cl)c1nsc(N)n1)C(=O)O.Cl
InChIInChI=1S/C8H9ClN4O4S.ClH/c1-8(2,6(15)16)17-12-3(4(9)14)5-11-7(10)18-13-5;/h1-2H3,(H,15,16)(H2,10,11,13);1H/b12-3-;
InChIKeyCLOSIVXXYRKFMT-RZDFXPFOSA-N
MW329.17 g/mol
LogP0.89
Rot. Bonds5

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

2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride (PubChem CID 131737859) has the molecular formula C8H10Cl2N4O4S and a molecular weight of 329.17 g/mol. Its IUPAC name is 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
PubChem CID131737859
Molecular FormulaC8H10Cl2N4O4S
Molecular Weight329.17 g/mol
Exact Mass327.98
IUPAC Name2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(O/N=C(/C(=O)Cl)c1nsc(N)n1)C(=O)O.Cl
InChIInChI=1S/C8H9ClN4O4S.ClH/c1-8(2,6(15)16)17-12-3(4(9)14)5-11-7(10)18-13-5;/h1-2H3,(H,15,16)(H2,10,11,13);1H/b12-3-;
InChIKeyCLOSIVXXYRKFMT-RZDFXPFOSA-N
XLogP0.89
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
CID 86743943
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 18640128
(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methylheptan-2-yloxyimino)acetic acid
CID 90453676
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
(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
(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
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
CID 59541610
2-[[2-amino-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 54419439
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
disodium bis((6S,7S)-7-[acetyloxy-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
CID 173433841
(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
methylsulfonyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetate
CID 136950450

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride (CID 131737859) is 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride is CC(C)(O/N=C(/C(=O)Cl)c1nsc(N)n1)C(=O)O.Cl.
What is the InChIKey of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride?
The InChIKey is CLOSIVXXYRKFMT-RZDFXPFOSA-N. The full InChI is InChI=1S/C8H9ClN4O4S.ClH/c1-8(2,6(15)16)17-12-3(4(9)14)5-11-7(10)18-13-5;/h1-2H3,(H,15,16)(H2,10,11,13);1H/b12-3-;.
What are the key properties of 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride?
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride has a molecular weight of 329.17 g/mol, XLogP of 0.89, 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-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 131737859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).