2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid

C13H16N4O6S — CID 172975705

IUPAC2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid
SMILESCC1(C)C(CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1O
InChIInChI=1S/C13H16N4O6S/c1-13(2)6(11(21)17(13)22)3-8(18)10(16-23-4-9(19)20)7-5-24-12(14)15-7/h5-6,22H,3-4H2,1-2H3,(H2,14,15)(H,19,20)/b16-10-
InChIKeyRSILEZRRNHWADF-YBEGLDIGSA-N
MW356.36 g/mol
LogP0.12
Rot. Bonds7

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid (PubChem CID 172975705) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid
PubChem CID172975705
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid
SMILESCC1(C)C(CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1O
InChIInChI=1S/C13H16N4O6S/c1-13(2)6(11(21)17(13)22)3-8(18)10(16-23-4-9(19)20)7-5-24-12(14)15-7/h5-6,22H,3-4H2,1-2H3,(H2,14,15)(H,19,20)/b16-10-
InChIKeyRSILEZRRNHWADF-YBEGLDIGSA-N
XLogP0.12
TPSA155.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-1-methylsulfonyloxy-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxyacetic acid
CID 172924284
1-[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl]oxy-3,3-difluorocyclobutane-1-carboxylic acid
CID 172951741
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid
CID 172958313
[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 159487494
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-hydroxypropanoic acid
CID 172962084
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid
CID 172962307
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-3-deuterio-2-methyl-4-oxo-1-sulfooxy-2-(trideuteriomethyl)azetidin-3-yl]-2-oxopropylidene]amino]oxy-2-deuterioacetic acid
CID 172958303
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
CID 172962083
(1R,4R,5R,6R,8R)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 172942094
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
3-[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxyoxetane-3-carboxylic acid
CID 85471272

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid (CID 172975705) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid is CC1(C)C(CC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1O.
What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid?
The InChIKey is RSILEZRRNHWADF-YBEGLDIGSA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-13(2)6(11(21)17(13)22)3-8(18)10(16-23-4-9(19)20)7-5-24-12(14)15-7/h5-6,22H,3-4H2,1-2H3,(H2,14,15)(H,19,20)/b16-10-.
What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid?
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid has a molecular weight of 356.36 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid is sourced from PubChem (CID 172975705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).