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

C17H17N6NaO7S2 — CID 88627512

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

sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate (PubChem CID 88627512) has the molecular formula C17H17N6NaO7S2 and a molecular weight of 504.48 g/mol. Its IUPAC name is sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate
• PubChem CID: 88627512
• Molecular Formula: C17H17N6NaO7S2
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.05
• IUPAC Name: sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1CNC(=O)c1ccccc1)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C17H18N6O7S2.Na/c1-30-22-12(10-8-31-17(18)20-10)15(25)21-13-11(23(16(13)26)32(27,28)29)7-19-14(24)9-5-3-2-4-6-9;/h2-6,8,11,13H,7H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,28,29);/q;+1/p-1/t11-,13+;/m0./s1
• InChIKey: HRDMNDKZYWCYAO-STEACBGWSA-M
• XLogP: -4.33
• TPSA: 196.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate (CID 88627512) is sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate.

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

The canonical SMILES for sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate is CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1CNC(=O)c1ccccc1)c1csc(N)n1.[Na+].

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

The InChIKey is HRDMNDKZYWCYAO-STEACBGWSA-M. The full InChI is InChI=1S/C17H18N6O7S2.Na/c1-30-22-12(10-8-31-17(18)20-10)15(25)21-13-11(23(16(13)26)32(27,28)29)7-19-14(24)9-5-3-2-4-6-9;/h2-6,8,11,13H,7H2,1H3,(H2,18,20)(H,19,24)(H,21,25)(H,27,28,29);/q;+1/p-1/t11-,13+;/m0./s1.

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

sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate has a molecular weight of 504.48 g/mol, XLogP of -4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88627512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).