2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

C13H13N5O11S2 — CID 54430052

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 54430052) has the molecular formula C13H13N5O11S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• PubChem CID: 54430052
• Molecular Formula: C13H13N5O11S2
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.01
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• SMILES: COC(=O)C(=O)C1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C13H13N5O11S2/c1-28-12(24)9(21)8-7(11(23)18(8)31(25,26)27)16-10(22)6(17-29-2-5(19)20)4-3-30-13(14)15-4/h3,7-8H,2H2,1H3,(H2,14,15)(H,16,22)(H,19,20)(H,25,26,27)
• InChIKey: WGVQNBBARBZUFO-UHFFFAOYSA-N
• XLogP: -3.23
• TPSA: 244.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (CID 54430052) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is COC(=O)C(=O)C1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is WGVQNBBARBZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O11S2/c1-28-12(24)9(21)8-7(11(23)18(8)31(25,26)27)16-10(22)6(17-29-2-5(19)20)4-3-30-13(14)15-4/h3,7-8H,2H2,1H3,(H2,14,15)(H,16,22)(H,19,20)(H,25,26,27).

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 479.41 g/mol, XLogP of -3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 54430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).