[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate

C18H21N7O8S2 — CID 78144902

About [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 78144902) has the molecular formula C18H21N7O8S2 and a molecular weight of 527.54 g/mol. Its IUPAC name is [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 78144902
• Molecular Formula: C18H21N7O8S2
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.09
• IUPAC Name: [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(\N)c1ccc(OCCON=C(C(=O)NC2C(=O)N(OS(=O)(=O)O)C2C)c2csc(N)n2)cc1
• InChI: InChI=1S/C18H21N7O8S2/c1-9-13(17(27)25(9)33-35(28,29)30)23-16(26)14(12-8-34-18(21)22-12)24-32-7-6-31-11-4-2-10(3-5-11)15(19)20/h2-5,8-9,13H,6-7H2,1H3,(H3,19,20)(H2,21,22)(H,23,26)(H,28,29,30)
• InChIKey: SYZVWJMXJFBLIC-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 232.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 78144902) is [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(\N)c1ccc(OCCON=C(C(=O)NC2C(=O)N(OS(=O)(=O)O)C2C)c2csc(N)n2)cc1.

What is the InChIKey of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is SYZVWJMXJFBLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O8S2/c1-9-13(17(27)25(9)33-35(28,29)30)23-16(26)14(12-8-34-18(21)22-12)24-32-7-6-31-11-4-2-10(3-5-11)15(19)20/h2-5,8-9,13H,6-7H2,1H3,(H3,19,20)(H2,21,22)(H,23,26)(H,28,29,30).

What are the key properties of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 527.54 g/mol, XLogP of -0.74, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 78144902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).