2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate

C27H31F3N8O12S2 — CID 130407095

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate (PubChem CID 130407095) has the molecular formula C27H31F3N8O12S2 and a molecular weight of 780.72 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 130407095
• Molecular Formula: C27H31F3N8O12S2
• Molecular Weight: 780.72 g/mol
• Exact Mass: 780.15
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate
• SMILES: C[n+]1cc2cc(OCC(ON=C(C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1CC1CNC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H30N8O10S2.C2HF3O2/c1-25(2)20(22(35)33(25)43-45(38,39)40)29-21(34)19(16-12-44-24(26)28-16)30-42-18(23(36)37)11-41-15-4-5-17-14(6-15)10-31(3)32(17)9-13-7-27-8-13;3-2(4,5)1(6)7/h4-6,10,12-13,18,20,27H,7-9,11H2,1-3H3,(H4-,26,28,29,34,36,37,38,39,40);(H,6,7)
• InChIKey: JBRZHGQOTRATQW-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 281.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.72
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate (CID 130407095) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate is C[n+]1cc2cc(OCC(ON=C(C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1CC1CNC1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The InChIKey is JBRZHGQOTRATQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O10S2.C2HF3O2/c1-25(2)20(22(35)33(25)43-45(38,39)40)29-21(34)19(16-12-44-24(26)28-16)30-42-18(23(36)37)11-41-15-4-5-17-14(6-15)10-31(3)32(17)9-13-7-27-8-13;3-2(4,5)1(6)7/h4-6,10,12-13,18,20,27H,7-9,11H2,1-3H3,(H4-,26,28,29,34,36,37,38,39,40);(H,6,7).

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 780.72 g/mol, XLogP of -1.88, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylmethyl)-2-methylindazol-2-ium-5-yl]oxypropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 130407095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).