2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C12H14N8O8S2 — CID 14257313

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 14257313) has the molecular formula C12H14N8O8S2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-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-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 14257313
• Molecular Formula: C12H14N8O8S2
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.04
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(/C(=O)NC1C(=O)N(S(=O)(=O)O)C1N=[N+]=[N-])c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C12H14N8O8S2/c1-12(2,10(23)24)28-18-5(4-3-29-11(13)15-4)8(21)16-6-7(17-19-14)20(9(6)22)30(25,26)27/h3,6-7H,1-2H3,(H2,13,15)(H,16,21)(H,23,24)(H,25,26,27)/b18-5+
• InChIKey: GOFQXMKTAKIGQV-BLLMUTORSA-N
• XLogP: -0.92
• TPSA: 250.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-[(2-azido-4-oxo-1-sulfoazetidin-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-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 14257313) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-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-[(2-azido-4-oxo-1-sulfoazetidin-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-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(/C(=O)NC1C(=O)N(S(=O)(=O)O)C1N=[N+]=[N-])c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is GOFQXMKTAKIGQV-BLLMUTORSA-N. The full InChI is InChI=1S/C12H14N8O8S2/c1-12(2,10(23)24)28-18-5(4-3-29-11(13)15-4)8(21)16-6-7(17-19-14)20(9(6)22)30(25,26)27/h3,6-7H,1-2H3,(H2,13,15)(H,16,21)(H,23,24)(H,25,26,27)/b18-5+.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 462.43 g/mol, XLogP of -0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 14257313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).