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

C19H23N7O7S2 — CID 123673373

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

3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 123673373) has the molecular formula C19H23N7O7S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123673373
• Molecular Formula: C19H23N7O7S2
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.11
• IUPAC Name: 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: [H]/N=C(\N)Cc1ccc(OCCON=C(C(=O)NC2C(=O)N(S(=O)(=O)O)C2C)c2csc(N)n2)cc1
• InChI: InChI=1S/C19H23N7O7S2/c1-10-15(18(28)26(10)35(29,30)31)24-17(27)16(13-9-34-19(22)23-13)25-33-7-6-32-12-4-2-11(3-5-12)8-14(20)21/h2-5,9-10,15H,6-8H2,1H3,(H3,20,21)(H2,22,23)(H,24,27)(H,29,30,31)
• InChIKey: LVMHGUJLUPQJSK-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 223.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	-0.48
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-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 123673373) is 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is [H]/N=C(\N)Cc1ccc(OCCON=C(C(=O)NC2C(=O)N(S(=O)(=O)O)C2C)c2csc(N)n2)cc1.

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

The InChIKey is LVMHGUJLUPQJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O7S2/c1-10-15(18(28)26(10)35(29,30)31)24-17(27)16(13-9-34-19(22)23-13)25-33-7-6-32-12-4-2-11(3-5-12)8-14(20)21/h2-5,9-10,15H,6-8H2,1H3,(H3,20,21)(H2,22,23)(H,24,27)(H,29,30,31).

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

3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 525.57 g/mol, XLogP of -0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[4-(2-amino-2-iminoethyl)phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123673373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).