2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid

C12H14N6O9S2 — CID 54347523

About 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid

2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid (PubChem CID 54347523) has the molecular formula C12H14N6O9S2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid
• PubChem CID: 54347523
• Molecular Formula: C12H14N6O9S2
• Molecular Weight: 450.41 g/mol
• Exact Mass: 450.03
• IUPAC Name: 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid
• SMILES: CON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1CON=CC(=O)O)c1csc(N)n1
• InChI: InChI=1S/C12H14N6O9S2/c1-26-17-8(5-4-28-12(13)15-5)10(21)16-9-6(3-27-14-2-7(19)20)18(11(9)22)29(23,24)25/h2,4,6,9H,3H2,1H3,(H2,13,15)(H,16,21)(H,19,20)(H,23,24,25)
• InChIKey: UDIILLLKUIXLJO-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 223.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid?

The IUPAC name of 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid (CID 54347523) is 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid.

What is the SMILES notation for 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid?

The canonical SMILES for 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid is CON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1CON=CC(=O)O)c1csc(N)n1.

What is the InChIKey of 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid?

The InChIKey is UDIILLLKUIXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O9S2/c1-26-17-8(5-4-28-12(13)15-5)10(21)16-9-6(3-27-14-2-7(19)20)18(11(9)22)29(23,24)25/h2,4,6,9H,3H2,1H3,(H2,13,15)(H,16,21)(H,19,20)(H,23,24,25).

What are the key properties of 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid?

2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid has a molecular weight of 450.41 g/mol, XLogP of -2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid is sourced from PubChem (CID 54347523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).