disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C22H22N10Na2O12S2 — CID 139033108

About disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 139033108) has the molecular formula C22H22N10Na2O12S2 and a molecular weight of 728.59 g/mol. Its IUPAC name is disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 139033108
• Molecular Formula: C22H22N10Na2O12S2
• Molecular Weight: 728.59 g/mol
• Exact Mass: 728.07
• IUPAC Name: disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(/C(=O)NC1CN(C([O-])=NS(=O)(=O)N2CCN(NC(=O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H24N10O12S2.2Na/c1-22(2,18(38)39)44-28-14(11-8-45-19(23)26-11)16(36)25-10-7-30(17(10)37)20(40)29-46(42,43)32-4-3-31(21(32)41)27-15(35)9-5-12(33)13(34)6-24-9;;/h5-6,8,10,34H,3-4,7H2,1-2H3,(H2,23,26)(H,24,33)(H,25,36)(H,27,35)(H,29,40)(H,38,39);;/q;2*+1/p-2/b28-14+
• InChIKey: WGJXEHGALNGLAS-UGVYQGAMSA-L
• XLogP: -11.25
• TPSA: 325.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.59
LogP ≤ 5	-11.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 139033108) is disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(/C(=O)NC1CN(C([O-])=NS(=O)(=O)N2CCN(NC(=O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is WGJXEHGALNGLAS-UGVYQGAMSA-L. The full InChI is InChI=1S/C22H24N10O12S2.2Na/c1-22(2,18(38)39)44-28-14(11-8-45-19(23)26-11)16(36)25-10-7-30(17(10)37)20(40)29-46(42,43)32-4-3-31(21(32)41)27-15(35)9-5-12(33)13(34)6-24-9;;/h5-6,8,10,34H,3-4,7H2,1-2H3,(H2,23,26)(H,24,33)(H,25,36)(H,27,35)(H,29,40)(H,38,39);;/q;2*+1/p-2/b28-14+;;.

What are the key properties of disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 728.59 g/mol, XLogP of -11.25, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[N-[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]-2-oxoimidazolidin-1-yl]sulfonyl-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 139033108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).