2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid

C13H16N4O9S2 — CID 172958313

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid (PubChem CID 172958313) has the molecular formula C13H16N4O9S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid
• PubChem CID: 172958313
• Molecular Formula: C13H16N4O9S2
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.05
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid
• SMILES: [2H]C([2H])(O/N=C(\C(=O)C[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C13H16N4O9S2/c1-13(2)6(11(21)17(13)26-28(22,23)24)3-8(18)10(16-25-4-9(19)20)7-5-27-12(14)15-7/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,19,20)(H,22,23,24)/b16-10-/t6-/m1/s1/i4D2
• InChIKey: UJQLYSVWMQIJCL-SXRRRIDASA-N
• XLogP: -0.54
• TPSA: 198.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid (CID 172958313) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid is [2H]C([2H])(O/N=C(\C(=O)C[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid?

The InChIKey is UJQLYSVWMQIJCL-SXRRRIDASA-N. The full InChI is InChI=1S/C13H16N4O9S2/c1-13(2)6(11(21)17(13)26-28(22,23)24)3-8(18)10(16-25-4-9(19)20)7-5-27-12(14)15-7/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,19,20)(H,22,23,24)/b16-10-/t6-/m1/s1/i4D2.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid has a molecular weight of 438.44 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid is sourced from PubChem (CID 172958313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).