[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C23H30N8O8S2 — CID 172930189

About [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172930189) has the molecular formula C23H30N8O8S2 and a molecular weight of 610.68 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172930189
• Molecular Formula: C23H30N8O8S2
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.16
• IUPAC Name: [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C3CNNC3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C23H30N8O8S2/c1-23(2)16(21(33)31(23)39-41(34,35)36)9-18(32)19(17-12-40-22(25)29-17)30-38-8-7-37-15-5-3-13(4-6-15)20(24)28-14-10-26-27-11-14/h3-6,12,14,16,26-27H,7-11H2,1-2H3,(H2,24,28)(H2,25,29)(H,34,35,36)/b30-19-/t16-/m1/s1
• InChIKey: MJUFXOQUMJODCZ-VONCVGSCSA-N
• XLogP: -0.36
• TPSA: 233.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172930189) is [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C3CNNC3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is MJUFXOQUMJODCZ-VONCVGSCSA-N. The full InChI is InChI=1S/C23H30N8O8S2/c1-23(2)16(21(33)31(23)39-41(34,35)36)9-18(32)19(17-12-40-22(25)29-17)30-38-8-7-37-15-5-3-13(4-6-15)20(24)28-14-10-26-27-11-14/h3-6,12,14,16,26-27H,7-11H2,1-2H3,(H2,24,28)(H2,25,29)(H,34,35,36)/b30-19-/t16-/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 610.68 g/mol, XLogP of -0.36, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172930189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).