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

C12H18Cl2N4O4S — CID 86743943

IUPACtert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)Cl)c1nsc(N)n1.Cl
InChIInChI=1S/C12H17ClN4O4S.ClH/c1-11(2,3)20-9(19)12(4,5)21-16-6(7(13)18)8-15-10(14)22-17-8;/h1-5H3,(H2,14,15,17);1H/b16-6-;
InChIKeyKHWQNZUGDVDKEA-NKBLJONXSA-N
MW385.27 g/mol
LogP2.15
Rot. Bonds5

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

tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride (PubChem CID 86743943) has the molecular formula C12H18Cl2N4O4S and a molecular weight of 385.27 g/mol. Its IUPAC name is tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
PubChem CID86743943
Molecular FormulaC12H18Cl2N4O4S
Molecular Weight385.27 g/mol
Exact Mass384.04
IUPAC Nametert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)Cl)c1nsc(N)n1.Cl
InChIInChI=1S/C12H17ClN4O4S.ClH/c1-11(2,3)20-9(19)12(4,5)21-16-6(7(13)18)8-15-10(14)22-17-8;/h1-5H3,(H2,14,15,17);1H/b16-6-;
InChIKeyKHWQNZUGDVDKEA-NKBLJONXSA-N
XLogP2.15
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid
CID 89088879
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 167171388
[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino] (6S)-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87984567
(4-methoxyphenyl)methyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90785062
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
benzhydryl (6S,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87787299
1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
CID 88713277
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyliminoacetic acid
CID 91057272
benzhydryl (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131726020
methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetate
CID 59541610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride?
The IUPAC name of tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride (CID 86743943) is tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride.
What is the SMILES notation for tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride?
The canonical SMILES for tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride is CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)Cl)c1nsc(N)n1.Cl.
What is the InChIKey of tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride?
The InChIKey is KHWQNZUGDVDKEA-NKBLJONXSA-N. The full InChI is InChI=1S/C12H17ClN4O4S.ClH/c1-11(2,3)20-9(19)12(4,5)21-16-6(7(13)18)8-15-10(14)22-17-8;/h1-5H3,(H2,14,15,17);1H/b16-6-;.
What are the key properties of tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride?
tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride has a molecular weight of 385.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 86743943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).