3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C17H20N8O7S2 — CID 78144848

About 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 78144848) has the molecular formula C17H20N8O7S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 78144848
• Molecular Formula: C17H20N8O7S2
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.09
• IUPAC Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: [H]/N=C(\N)c1ccc(OCCON=C(C(=O)NC2C(=O)N(S(=O)(=O)O)C2C)c2csc(N)n2)nc1
• InChI: InChI=1S/C17H20N8O7S2/c1-8-12(16(27)25(8)34(28,29)30)23-15(26)13(10-7-33-17(20)22-10)24-32-5-4-31-11-3-2-9(6-21-11)14(18)19/h2-3,6-8,12H,4-5H2,1H3,(H3,18,19)(H2,20,22)(H,23,26)(H,28,29,30)
• InChIKey: YIHMTJLXOWYZNF-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 236.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	-1.28
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-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 78144848) is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is [H]/N=C(\N)c1ccc(OCCON=C(C(=O)NC2C(=O)N(S(=O)(=O)O)C2C)c2csc(N)n2)nc1.

What is the InChIKey of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is YIHMTJLXOWYZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O7S2/c1-8-12(16(27)25(8)34(28,29)30)23-15(26)13(10-7-33-17(20)22-10)24-32-5-4-31-11-3-2-9(6-21-11)14(18)19/h2-3,6-8,12H,4-5H2,1H3,(H3,18,19)(H2,20,22)(H,23,26)(H,28,29,30).

What are the key properties of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 512.53 g/mol, XLogP of -1.28, 10 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-[(5-carbamimidoyl-2-pyridinyl)oxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 78144848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).