[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate

C13H17N3O6S — CID 173367453

IUPAC[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CO/N=C(\C=O)c1csc(N)n1
InChIInChI=1S/C13H17N3O6S/c1-13(2,3)11(19)21-7-20-10(18)5-22-16-8(4-17)9-6-23-12(14)15-9/h4,6H,5,7H2,1-3H3,(H2,14,15)/b16-8+
InChIKeyCXXNBBPKHZASLW-LZYBPNLTSA-N
MW343.36 g/mol
LogP0.73
Rot. Bonds7

About [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate

[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 173367453) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID173367453
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CO/N=C(\C=O)c1csc(N)n1
InChIInChI=1S/C13H17N3O6S/c1-13(2,3)11(19)21-7-20-10(18)5-22-16-8(4-17)9-6-23-12(14)15-9/h4,6H,5,7H2,1-3H3,(H2,14,15)/b16-8+
InChIKeyCXXNBBPKHZASLW-LZYBPNLTSA-N
XLogP0.73
TPSA130.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 173396102
tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173407476
[(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
(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
2-[(Z)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 149383039
2-[1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 123144089
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate (CID 173367453) is [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)CO/N=C(\C=O)c1csc(N)n1.
What is the InChIKey of [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is CXXNBBPKHZASLW-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-13(2,3)11(19)21-7-20-10(18)5-22-16-8(4-17)9-6-23-12(14)15-9/h4,6H,5,7H2,1-3H3,(H2,14,15)/b16-8+.
What are the key properties of [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 343.36 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173367453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).