sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate

C12H15N6NaO7S3 — CID 74088533

About sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate

sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate (PubChem CID 74088533) has the molecular formula C12H15N6NaO7S3 and a molecular weight of 474.48 g/mol. Its IUPAC name is sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate
• PubChem CID: 74088533
• Molecular Formula: C12H15N6NaO7S3
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.01
• IUPAC Name: sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate
• SMILES: CON=C(C(=O)NC1C(=O)N(S(=O)(=O)[O-])C1SCCNC=O)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C12H16N6O7S3.Na/c1-25-17-7(6-4-27-12(13)15-6)9(20)16-8-10(21)18(28(22,23)24)11(8)26-3-2-14-5-19;/h4-5,8,11H,2-3H2,1H3,(H2,13,15)(H,14,19)(H,16,20)(H,22,23,24);/q;+1/p-1
• InChIKey: ZLANCAJLMUGAIK-UHFFFAOYSA-M
• XLogP: -5.33
• TPSA: 196.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate (CID 74088533) is sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate is CON=C(C(=O)NC1C(=O)N(S(=O)(=O)[O-])C1SCCNC=O)c1csc(N)n1.[Na+].

What is the InChIKey of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate?

The InChIKey is ZLANCAJLMUGAIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N6O7S3.Na/c1-25-17-7(6-4-27-12(13)15-6)9(20)16-8-10(21)18(28(22,23)24)11(8)26-3-2-14-5-19;/h4-5,8,11H,2-3H2,1H3,(H2,13,15)(H,14,19)(H,16,20)(H,22,23,24);/q;+1/p-1.

What are the key properties of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate?

sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate has a molecular weight of 474.48 g/mol, XLogP of -5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(2-formamidoethylsulfanyl)-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 74088533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).