disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C23H24N10Na2O13S2 — CID 172923071

About disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 172923071) has the molecular formula C23H24N10Na2O13S2 and a molecular weight of 758.62 g/mol. Its IUPAC name is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172923071
• Molecular Formula: C23H24N10Na2O13S2
• Molecular Weight: 758.62 g/mol
• Exact Mass: 758.08
• IUPAC Name: disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H26N10O13S2.2Na/c1-23(2,19(40)41)46-29-15(12-8-47-20(24)27-12)17(38)26-11-6-32(18(11)39)21(42)30-48(44,45)33-22(43)31(5-9(35)7-34)16(28-33)10-3-13(36)14(37)4-25-10;;/h3-4,8-9,11,34-35,37H,5-7H2,1-2H3,(H2,24,27)(H,25,36)(H,26,38)(H,30,42)(H,40,41);;/q;2*+1/p-2/b29-15-;;/t9-,11-;;/m0../s1
• InChIKey: ITTAVMHPIKQFHX-IEHPPQRXSA-L
• XLogP: -12.41
• TPSA: 352.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.62
LogP ≤ 5	-12.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 172923071) is disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(\C(=O)N[C@H]1CN(C([O-])=NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is ITTAVMHPIKQFHX-IEHPPQRXSA-L. The full InChI is InChI=1S/C23H26N10O13S2.2Na/c1-23(2,19(40)41)46-29-15(12-8-47-20(24)27-12)17(38)26-11-6-32(18(11)39)21(42)30-48(44,45)33-22(43)31(5-9(35)7-34)16(28-33)10-3-13(36)14(37)4-25-10;;/h3-4,8-9,11,34-35,37H,5-7H2,1-2H3,(H2,24,27)(H,25,36)(H,26,38)(H,30,42)(H,40,41);;/q;2*+1/p-2/b29-15-;;/t9-,11-;;/m0../s1.

What are the key properties of disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 758.62 g/mol, XLogP of -12.41, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[N-[[4-[(2S)-2,3-dihydroxypropyl]-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonyl]-C-oxidocarbonimidoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172923071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).