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

C19H23N7O7S2 — CID 123513755

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

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 123513755) has the molecular formula C19H23N7O7S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)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-(4-carbamimidoyl-2-methylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123513755
• Molecular Formula: C19H23N7O7S2
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.11
• IUPAC Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)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)c(C)c1
• InChI: InChI=1S/C19H23N7O7S2/c1-9-7-11(16(20)21)3-4-13(9)32-5-6-33-25-15(12-8-34-19(22)23-12)17(27)24-14-10(2)26(18(14)28)35(29,30)31/h3-4,7-8,10,14H,5-6H2,1-2H3,(H3,20,21)(H2,22,23)(H,24,27)(H,29,30,31)
• InChIKey: IGUUXTFFXCEHDI-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 223.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	-0.36
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-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)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-(4-carbamimidoyl-2-methylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 123513755) is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)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-(4-carbamimidoyl-2-methylphenoxy)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-(4-carbamimidoyl-2-methylphenoxy)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)c(C)c1.

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

The InChIKey is IGUUXTFFXCEHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O7S2/c1-9-7-11(16(20)21)3-4-13(9)32-5-6-33-25-15(12-8-34-19(22)23-12)17(27)24-14-10(2)26(18(14)28)35(29,30)31/h3-4,7-8,10,14H,5-6H2,1-2H3,(H3,20,21)(H2,22,23)(H,24,27)(H,29,30,31).

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

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 525.57 g/mol, XLogP of -0.36, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(4-carbamimidoyl-2-methylphenoxy)ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123513755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).