2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid

C13H19N3O5S — CID 173418835

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid
SMILESCC(C)(C)OC(CCC=O)ON=C(C(=O)O)c1csc(N)n1
InChIInChI=1S/C13H19N3O5S/c1-13(2,3)20-9(5-4-6-17)21-16-10(11(18)19)8-7-22-12(14)15-8/h6-7,9H,4-5H2,1-3H3,(H2,14,15)(H,18,19)
InChIKeyZWZXAQVLRMZCGY-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.65
Rot. Bonds8

About 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid

2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid (PubChem CID 173418835) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid
PubChem CID173418835
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid
SMILESCC(C)(C)OC(CCC=O)ON=C(C(=O)O)c1csc(N)n1
InChIInChI=1S/C13H19N3O5S/c1-13(2,3)20-9(5-4-6-17)21-16-10(11(18)19)8-7-22-12(14)15-8/h6-7,9H,4-5H2,1-3H3,(H2,14,15)(H,18,19)
InChIKeyZWZXAQVLRMZCGY-UHFFFAOYSA-N
XLogP1.65
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
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': '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

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
(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-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
CID 173205685
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid (CID 173418835) is 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid is CC(C)(C)OC(CCC=O)ON=C(C(=O)O)c1csc(N)n1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid?
The InChIKey is ZWZXAQVLRMZCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-13(2,3)20-9(5-4-6-17)21-16-10(11(18)19)8-7-22-12(14)15-8/h6-7,9H,4-5H2,1-3H3,(H2,14,15)(H,18,19).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid has a molecular weight of 329.38 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]iminoacetic acid is sourced from PubChem (CID 173418835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).