(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid

C11H15N3O5S — CID 173205685

IUPAC(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
SMILESCCC(C)(O/N=C(/C(=O)O)c1csc(N)n1)C(=O)OC
InChIInChI=1S/C11H15N3O5S/c1-4-11(2,9(17)18-3)19-14-7(8(15)16)6-5-20-10(12)13-6/h5H,4H2,1-3H3,(H2,12,13)(H,15,16)/b14-7+
InChIKeyHPIRSILQTXBVFQ-VGOFMYFVSA-N
MW301.32 g/mol
LogP0.87
Rot. Bonds6

About (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid

(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid (PubChem CID 173205685) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
PubChem CID173205685
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid
SMILESCCC(C)(O/N=C(/C(=O)O)c1csc(N)n1)C(=O)OC
InChIInChI=1S/C11H15N3O5S/c1-4-11(2,9(17)18-3)19-14-7(8(15)16)6-5-20-10(12)13-6/h5H,4H2,1-3H3,(H2,12,13)(H,15,16)/b14-7+
InChIKeyHPIRSILQTXBVFQ-VGOFMYFVSA-N
XLogP0.87
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.87
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-trityloxyiminoacetic acid
CID 10117176
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
(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
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-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
CID 85351612
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid?
The IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid (CID 173205685) is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid.
What is the SMILES notation for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid?
The canonical SMILES for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid is CCC(C)(O/N=C(/C(=O)O)c1csc(N)n1)C(=O)OC.
What is the InChIKey of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid?
The InChIKey is HPIRSILQTXBVFQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-4-11(2,9(17)18-3)19-14-7(8(15)16)6-5-20-10(12)13-6/h5H,4H2,1-3H3,(H2,12,13)(H,15,16)/b14-7+.
What are the key properties of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid?
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid has a molecular weight of 301.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methoxy-2-methyl-1-oxobutan-2-yl)oxyiminoacetic acid is sourced from PubChem (CID 173205685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).