[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C12H16N4O6S2 — CID 159487494

IUPAC[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
SMILESC/N=C(\C(=O)CC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1
InChIInChI=1S/C12H16N4O6S2/c1-12(2)6(10(18)16(12)22-24(19,20)21)4-8(17)9(14-3)7-5-23-11(13)15-7/h5-6H,4H2,1-3H3,(H2,13,15)(H,19,20,21)/b14-9-
InChIKeyNWDMLUQOJDEIBN-ZROIWOOFSA-N
MW376.42 g/mol
LogP0.07
Rot. Bonds6

About [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 159487494) has the molecular formula C12H16N4O6S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
PubChem CID159487494
Molecular FormulaC12H16N4O6S2
Molecular Weight376.42 g/mol
Exact Mass376.05
IUPAC Name[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
SMILESC/N=C(\C(=O)CC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1
InChIInChI=1S/C12H16N4O6S2/c1-12(2)6(10(18)16(12)22-24(19,20)21)4-8(17)9(14-3)7-5-23-11(13)15-7/h5-6H,4H2,1-3H3,(H2,13,15)(H,19,20,21)/b14-9-
InChIKeyNWDMLUQOJDEIBN-ZROIWOOFSA-N
XLogP0.07
TPSA152.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
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
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172920704
(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-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid
CID 172975705
[3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172932361
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172937935
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-3-(4-carbamimidoylphenoxy)propanoic acid
CID 172955638
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[4-[N'-(1,3-diaminopropan-2-yl)carbamimidoyl]phenoxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;methane;sulfane
CID 172954639
[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172930189
[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazolidin-4-yl]oxy-1-[[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethyl] formate
CID 163689788
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172917813

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The IUPAC name of [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 159487494) is [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.
What is the SMILES notation for [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The canonical SMILES for [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is C/N=C(\C(=O)CC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1.
What is the InChIKey of [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
The InChIKey is NWDMLUQOJDEIBN-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H16N4O6S2/c1-12(2)6(10(18)16(12)22-24(19,20)21)4-8(17)9(14-3)7-5-23-11(13)15-7/h5-6H,4H2,1-3H3,(H2,13,15)(H,19,20,21)/b14-9-.
What are the key properties of [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?
[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 376.42 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 159487494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).