2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid

C11H16N4O4S — CID 168784586

IUPAC2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
SMILESCC(C)(C)NC(=O)/C(=N/OCC(=O)O)c1csc(N)n1
InChIInChI=1S/C11H16N4O4S/c1-11(2,3)14-9(18)8(15-19-4-7(16)17)6-5-20-10(12)13-6/h5H,4H2,1-3H3,(H2,12,13)(H,14,18)(H,16,17)/b15-8+
InChIKeyJUBQPITVZQUQLI-OVCLIPMQSA-N
MW300.34 g/mol
LogP0.45
Rot. Bonds5

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 168784586) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
PubChem CID168784586
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
SMILESCC(C)(C)NC(=O)/C(=N/OCC(=O)O)c1csc(N)n1
InChIInChI=1S/C11H16N4O4S/c1-11(2,3)14-9(18)8(15-19-4-7(16)17)6-5-20-10(12)13-6/h5H,4H2,1-3H3,(H2,12,13)(H,14,18)(H,16,17)/b15-8+
InChIKeyJUBQPITVZQUQLI-OVCLIPMQSA-N
XLogP0.45
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid with MolForge

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Related Compounds

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
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
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-methylacetamide
CID 59874410
(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-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopropoxyimino)acetamide
CID 89243139
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
CID 172986905
1-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxycyclopropane-1-carboxylic acid
CID 85471274
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627025

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid (CID 168784586) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid is CC(C)(C)NC(=O)/C(=N/OCC(=O)O)c1csc(N)n1.
What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid?
The InChIKey is JUBQPITVZQUQLI-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-11(2,3)14-9(18)8(15-19-4-7(16)17)6-5-20-10(12)13-6/h5H,4H2,1-3H3,(H2,12,13)(H,14,18)(H,16,17)/b15-8+.
What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid?
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 300.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 168784586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).