tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate

C13H19N3O4S — CID 173407476

IUPACtert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCC(CO/N=C(\C=O)c1csc(N)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4S/c1-8(11(18)20-13(2,3)4)6-19-16-9(5-17)10-7-21-12(14)15-10/h5,7-8H,6H2,1-4H3,(H2,14,15)/b16-9+
InChIKeyDEZVLPYJCYNYQT-CXUHLZMHSA-N
MW313.38 g/mol
LogP1.62
Rot. Bonds6

About tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 173407476) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
PubChem CID173407476
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nametert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
SMILESCC(CO/N=C(\C=O)c1csc(N)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4S/c1-8(11(18)20-13(2,3)4)6-19-16-9(5-17)10-7-21-12(14)15-10/h5,7-8H,6H2,1-4H3,(H2,14,15)/b16-9+
InChIKeyDEZVLPYJCYNYQT-CXUHLZMHSA-N
XLogP1.62
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.62
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

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
CID 23038129
methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 173396102
[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
CID 173367453
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
CID 173328126
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
CID 173341288
2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
CID 54409344
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-chlorophenyl)methoxyimino]acetaldehyde
CID 173392395
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
(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-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
CID 173336450
tert-butyl 2-[(Z)-[2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
CID 173419124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 173407476) is tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(CO/N=C(\C=O)c1csc(N)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
The InChIKey is DEZVLPYJCYNYQT-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8(11(18)20-13(2,3)4)6-19-16-9(5-17)10-7-21-12(14)15-10/h5,7-8H,6H2,1-4H3,(H2,14,15)/b16-9+.
What are the key properties of tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?
tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 313.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 173407476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).