[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C19H23N7O8S2 — CID 172920704

About [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172920704) has the molecular formula C19H23N7O8S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172920704
• Molecular Formula: C19H23N7O8S2
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.10
• IUPAC Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(\N)c1ccc(OCCO/N=C(\C(=O)CC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cn1
• InChI: InChI=1S/C19H23N7O8S2/c1-19(2)11(17(28)26(19)34-36(29,30)31)7-14(27)15(13-9-35-18(22)24-13)25-33-6-5-32-10-3-4-12(16(20)21)23-8-10/h3-4,8-9,11H,5-7H2,1-2H3,(H3,20,21)(H2,22,24)(H,29,30,31)/b25-15-
• InChIKey: XTZLDSWLHBEEMT-MYYYXRDXSA-N
• XLogP: 0.13
• TPSA: 233.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	0.13
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)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172920704) is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-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)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(\N)c1ccc(OCCO/N=C(\C(=O)CC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cn1.

What is the InChIKey of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is XTZLDSWLHBEEMT-MYYYXRDXSA-N. The full InChI is InChI=1S/C19H23N7O8S2/c1-19(2)11(17(28)26(19)34-36(29,30)31)7-14(27)15(13-9-35-18(22)24-13)25-33-6-5-32-10-3-4-12(16(20)21)23-8-10/h3-4,8-9,11H,5-7H2,1-2H3,(H3,20,21)(H2,22,24)(H,29,30,31)/b25-15-.

What are the key properties of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 541.57 g/mol, XLogP of 0.13, 12 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)-3-[2-[(6-carbamimidoyl-3-pyridinyl)oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172920704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).