sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate

C16H16N5NaO8S3 — CID 88649625

About sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate

sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate (PubChem CID 88649625) has the molecular formula C16H16N5NaO8S3 and a molecular weight of 525.52 g/mol. Its IUPAC name is sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate
• PubChem CID: 88649625
• Molecular Formula: C16H16N5NaO8S3
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.01
• IUPAC Name: sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1COC(=O)Cc1cccs1)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C16H17N5O8S3.Na/c1-28-20-12(9-7-31-16(17)18-9)14(23)19-13-10(21(15(13)24)32(25,26)27)6-29-11(22)5-8-3-2-4-30-8;/h2-4,7,10,13H,5-6H2,1H3,(H2,17,18)(H,19,23)(H,25,26,27);/q;+1/p-1/t10-,13+;/m0./s1
• InChIKey: IKYMWKKLDZETQH-SMDQHNSPSA-M
• XLogP: -3.92
• TPSA: 193.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate?

The IUPAC name of sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate (CID 88649625) is sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate.

What is the SMILES notation for sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate?

The canonical SMILES for sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate is CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1COC(=O)Cc1cccs1)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate?

The InChIKey is IKYMWKKLDZETQH-SMDQHNSPSA-M. The full InChI is InChI=1S/C16H17N5O8S3.Na/c1-28-20-12(9-7-31-16(17)18-9)14(23)19-13-10(21(15(13)24)32(25,26)27)6-29-11(22)5-8-3-2-4-30-8;/h2-4,7,10,13H,5-6H2,1H3,(H2,17,18)(H,19,23)(H,25,26,27);/q;+1/p-1/t10-,13+;/m0./s1.

What are the key properties of sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate?

sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate has a molecular weight of 525.52 g/mol, XLogP of -3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonate is sourced from PubChem (CID 88649625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).