(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid

C13H19N3O5S — CID 18942801

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
SMILESCC(CC(=O)OC(C)(C)C)O/N=C(\C(=O)O)c1csc(N)n1
InChIInChI=1S/C13H19N3O5S/c1-7(5-9(17)20-13(2,3)4)21-16-10(11(18)19)8-6-22-12(14)15-8/h6-7H,5H2,1-4H3,(H2,14,15)(H,18,19)/b16-10-
InChIKeyWPAFIHCGJRJRRF-YBEGLDIGSA-N
MW329.38 g/mol
LogP1.65
Rot. Bonds6

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid (PubChem CID 18942801) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
PubChem CID18942801
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
SMILESCC(CC(=O)OC(C)(C)C)O/N=C(\C(=O)O)c1csc(N)n1
InChIInChI=1S/C13H19N3O5S/c1-7(5-9(17)20-13(2,3)4)21-16-10(11(18)19)8-6-22-12(14)15-8/h6-7H,5H2,1-4H3,(H2,14,15)(H,18,19)/b16-10-
InChIKeyWPAFIHCGJRJRRF-YBEGLDIGSA-N
XLogP1.65
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891
2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid
CID 173418835
(6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57288427
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193920
1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
CID 173336450
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
2-[(Z)-[carboxy-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]methylidene]amino]oxy-2-methylpropanoic acid
CID 172917238
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
CID 173205685

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid (CID 18942801) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid is CC(CC(=O)OC(C)(C)C)O/N=C(\C(=O)O)c1csc(N)n1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid?
The InChIKey is WPAFIHCGJRJRRF-YBEGLDIGSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-7(5-9(17)20-13(2,3)4)21-16-10(11(18)19)8-6-22-12(14)15-8/h6-7H,5H2,1-4H3,(H2,14,15)(H,18,19)/b16-10-.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid has a molecular weight of 329.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid is sourced from PubChem (CID 18942801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).