3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

C20H25N7O7S2 — CID 123263206

About 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 123263206) has the molecular formula C20H25N7O7S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123263206
• Molecular Formula: C20H25N7O7S2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.13
• IUPAC Name: 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: [H]/N=C(\N)c1cccc(OCCON=C(C(=O)NCCC2C(=O)N(S(=O)(=O)O)C2C)c2csc(N)n2)c1
• InChI: InChI=1S/C20H25N7O7S2/c1-11-14(19(29)27(11)36(30,31)32)5-6-24-18(28)16(15-10-35-20(23)25-15)26-34-8-7-33-13-4-2-3-12(9-13)17(21)22/h2-4,9-11,14H,5-8H2,1H3,(H3,21,22)(H2,23,25)(H,24,28)(H,30,31,32)
• InChIKey: QCLJVLNKUGJPRX-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 223.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 123263206) is 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is [H]/N=C(\N)c1cccc(OCCON=C(C(=O)NCCC2C(=O)N(S(=O)(=O)O)C2C)c2csc(N)n2)c1.

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

The InChIKey is QCLJVLNKUGJPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O7S2/c1-11-14(19(29)27(11)36(30,31)32)5-6-24-18(28)16(15-10-35-20(23)25-15)26-34-8-7-33-13-4-2-3-12(9-13)17(21)22/h2-4,9-11,14H,5-8H2,1H3,(H3,21,22)(H2,23,25)(H,24,28)(H,30,31,32).

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

3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 539.60 g/mol, XLogP of -0.03, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3-carbamimidoylphenoxy)ethoxyimino]acetyl]amino]ethyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123263206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).