methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate

C8H9N3O4S — CID 173396102

IUPACmethyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
SMILESCOC(=O)CO/N=C(/C=O)c1csc(N)n1
InChIInChI=1S/C8H9N3O4S/c1-14-7(13)3-15-11-5(2-12)6-4-16-8(9)10-6/h2,4H,3H2,1H3,(H2,9,10)/b11-5-
InChIKeyROTQLHHTQCSBFD-WZUFQYTHSA-N
MW243.24 g/mol
LogP-0.18
Rot. Bonds5

About methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate

methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate (PubChem CID 173396102) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
PubChem CID173396102
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Namemethyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
SMILESCOC(=O)CO/N=C(/C=O)c1csc(N)n1
InChIInChI=1S/C8H9N3O4S/c1-14-7(13)3-15-11-5(2-12)6-4-16-8(9)10-6/h2,4H,3H2,1H3,(H2,9,10)/b11-5-
InChIKeyROTQLHHTQCSBFD-WZUFQYTHSA-N
XLogP-0.18
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
CID 173367453
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
CID 173341288
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
CID 23038129
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
CID 173328126
2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
CID 54409344
tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173407476
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-chlorophenyl)methoxyimino]acetaldehyde
CID 173392395
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
2-[1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 123144089
2-[(Z)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 149383039
2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetaldehyde;methanol
CID 145366322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
The IUPAC name of methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate (CID 173396102) is methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate.
What is the SMILES notation for methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
The canonical SMILES for methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate is COC(=O)CO/N=C(/C=O)c1csc(N)n1.
What is the InChIKey of methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
The InChIKey is ROTQLHHTQCSBFD-WZUFQYTHSA-N. The full InChI is InChI=1S/C8H9N3O4S/c1-14-7(13)3-15-11-5(2-12)6-4-16-8(9)10-6/h2,4H,3H2,1H3,(H2,9,10)/b11-5-.
What are the key properties of methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate?
methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate has a molecular weight of 243.24 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 173396102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).