3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid

C20H23N7O8S2 — CID 123217938

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

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid (PubChem CID 123217938) has the molecular formula C20H23N7O8S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid
• PubChem CID: 123217938
• Molecular Formula: C20H23N7O8S2
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.10
• IUPAC Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid
• SMILES: [H]/N=C(\N)c1ccc(OCCON=C(C(=O)NC2C(=O)N(S(=O)O)C2C)c2csc(N)n2)c(COC=O)c1
• InChI: InChI=1S/C20H23N7O8S2/c1-10-15(19(30)27(10)37(31)32)25-18(29)16(13-8-36-20(23)24-13)26-35-5-4-34-14-3-2-11(17(21)22)6-12(14)7-33-9-28/h2-3,6,8-10,15H,4-5,7H2,1H3,(H3,21,22)(H2,23,24)(H,25,29)(H,31,32)
• InChIKey: FDOVNAXKWRSSPU-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 232.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid?

The IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid (CID 123217938) is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid.

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

The canonical SMILES for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid is [H]/N=C(\N)c1ccc(OCCON=C(C(=O)NC2C(=O)N(S(=O)O)C2C)c2csc(N)n2)c(COC=O)c1.

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

The InChIKey is FDOVNAXKWRSSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O8S2/c1-10-15(19(30)27(10)37(31)32)25-18(29)16(13-8-36-20(23)24-13)26-35-5-4-34-14-3-2-11(17(21)22)6-12(14)7-33-9-28/h2-3,6,8-10,15H,4-5,7H2,1H3,(H3,21,22)(H2,23,24)(H,25,29)(H,31,32).

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

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid has a molecular weight of 553.58 g/mol, XLogP of -0.67, 13 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-carbamimidoyl-2-(formyloxymethyl)phenoxy]ethoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfinic acid is sourced from PubChem (CID 123217938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).