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

C25H33N7O8S2 — CID 172917813

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

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172917813) has the molecular formula C25H33N7O8S2 and a molecular weight of 623.71 g/mol. Its IUPAC name is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172917813
• Molecular Formula: C25H33N7O8S2
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.18
• IUPAC Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)C(CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C3CCNCC3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H33N7O8S2/c1-25(2)18(23(34)32(25)40-42(35,36)37)13-20(33)21(19-14-41-24(27)30-19)31-39-12-11-38-17-5-3-15(4-6-17)22(26)29-16-7-9-28-10-8-16/h3-6,14,16,18,28H,7-13H2,1-2H3,(H2,26,29)(H2,27,30)(H,35,36,37)/b31-21-
• InChIKey: QPBOUSXTPVDIEY-YQYKVWLJSA-N
• XLogP: 0.91
• TPSA: 221.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172917813) is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

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

The canonical SMILES for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)C(CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/C3CCNCC3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

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

The InChIKey is QPBOUSXTPVDIEY-YQYKVWLJSA-N. The full InChI is InChI=1S/C25H33N7O8S2/c1-25(2)18(23(34)32(25)40-42(35,36)37)13-20(33)21(19-14-41-24(27)30-19)31-39-12-11-38-17-5-3-15(4-6-17)22(26)29-16-7-9-28-10-8-16/h3-6,14,16,18,28H,7-13H2,1-2H3,(H2,26,29)(H2,27,30)(H,35,36,37)/b31-21-.

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

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 623.71 g/mol, XLogP of 0.91, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172917813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).