2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C21H22N10O11S2 — CID 135773474

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 135773474) has the molecular formula C21H22N10O11S2 and a molecular weight of 654.60 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 135773474
• Molecular Formula: C21H22N10O11S2
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.09
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2CC(NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O
• InChI: InChI=1S/C21H22N10O11S2/c1-21(2,17(36)37)42-27-13(10-7-43-18(22)25-10)15(34)24-9-6-30(16(9)35)19(38)28-44(40,41)31-20(39)29(3)14(26-31)8-4-11(32)12(33)5-23-8/h4-5,7,9,33H,6H2,1-3H3,(H2,22,25)(H,23,32)(H,24,34)(H,28,38)(H,36,37)/b27-13+
• InChIKey: ACNHWHSFERZOFC-UVHMKAGCSA-N
• XLogP: -2.90
• TPSA: 303.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 135773474) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2CC(NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O.

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is ACNHWHSFERZOFC-UVHMKAGCSA-N. The full InChI is InChI=1S/C21H22N10O11S2/c1-21(2,17(36)37)42-27-13(10-7-43-18(22)25-10)15(34)24-9-6-30(16(9)35)19(38)28-44(40,41)31-20(39)29(3)14(26-31)8-4-11(32)12(33)5-23-8/h4-5,7,9,33H,6H2,1-3H3,(H2,22,25)(H,23,32)(H,24,34)(H,28,38)(H,36,37)/b27-13+.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 654.60 g/mol, XLogP of -2.90, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 135773474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).