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

C25H31N8O10S2+ — CID 145366379

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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid (PubChem CID 145366379) has the molecular formula C25H31N8O10S2+ and a molecular weight of 667.70 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid
• PubChem CID: 145366379
• Molecular Formula: C25H31N8O10S2+
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.16
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid
• SMILES: Cn1c2ccc(OCC(O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC1CNC1
• InChI: InChI=1S/C25H30N8O10S2/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)10-32(31(17)3)9-13-7-27-8-13/h4-6,10,12-13,18,20,27H,7-9,11H2,1-3H3,(H4-,26,28,29,34,36,37,38,39,40)/p+1/b30-19-
• InChIKey: FOJAGCXGKVRVSQ-FSGOGVSDSA-O
• XLogP: -1.18
• TPSA: 240.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.70
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid (CID 145366379) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid.

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

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid is Cn1c2ccc(OCC(O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC1CNC1.

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

The InChIKey is FOJAGCXGKVRVSQ-FSGOGVSDSA-O. The full InChI is InChI=1S/C25H30N8O10S2/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)10-32(31(17)3)9-13-7-27-8-13/h4-6,10,12-13,18,20,27H,7-9,11H2,1-3H3,(H4-,26,28,29,34,36,37,38,39,40)/p+1/b30-19-.

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

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid has a molecular weight of 667.70 g/mol, XLogP of -1.18, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxypropanoic acid is sourced from PubChem (CID 145366379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).