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

C22H21F3N10O11S2 — CID 135890071

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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 135890071) has the molecular formula C22H21F3N10O11S2 and a molecular weight of 722.60 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 135890071
• Molecular Formula: C22H21F3N10O11S2
• Molecular Weight: 722.60 g/mol
• Exact Mass: 722.08
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• 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(CC(F)(F)F)c2=O)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C22H21F3N10O11S2/c1-21(2,17(40)41)46-31-13(10-6-47-18(26)29-10)15(38)28-9-5-33(16(9)39)19(42)32-48(44,45)35-20(43)34(7-22(23,24)25)14(30-35)8-3-11(36)12(37)4-27-8/h3-4,6,9,37H,5,7H2,1-2H3,(H2,26,29)(H,27,36)(H,28,38)(H,32,42)(H,40,41)/b31-13-/t9-/m0/s1
• InChIKey: ZYWRLOQLSBYPKY-DUYWCENBSA-N
• XLogP: -1.88
• TPSA: 303.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.60
LogP ≤ 5	-1.88
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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 135890071) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid 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(CC(F)(F)F)c2=O)C1=O)c1csc(N)n1)C(=O)O.

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

The InChIKey is ZYWRLOQLSBYPKY-DUYWCENBSA-N. The full InChI is InChI=1S/C22H21F3N10O11S2/c1-21(2,17(40)41)46-31-13(10-6-47-18(26)29-10)15(38)28-9-5-33(16(9)39)19(42)32-48(44,45)35-20(43)34(7-22(23,24)25)14(30-35)8-3-11(36)12(37)4-27-8/h3-4,6,9,37H,5,7H2,1-2H3,(H2,26,29)(H,27,36)(H,28,38)(H,32,42)(H,40,41)/b31-13-/t9-/m0/s1.

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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 722.60 g/mol, XLogP of -1.88, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 135890071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).