sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C17H19N6NaO7S2 — CID 173278186

About sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173278186) has the molecular formula C17H19N6NaO7S2 and a molecular weight of 506.50 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173278186
• Molecular Formula: C17H19N6NaO7S2
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.07
• IUPAC Name: sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(COC(=O)N4CCC4)(C(=O)[O-])CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C17H20N6O7S2.Na/c18-15-19-8(4-31-15)9(21-29)11(24)20-10-12(25)23-5-17(14(26)27,7-32-13(10)23)6-30-16(28)22-2-1-3-22;/h4,10,13,29H,1-3,5-7H2,(H2,18,19)(H,20,24)(H,26,27);/q;+1/p-1/t10?,13-,17?;/m1./s1
• InChIKey: NHUPLNDCLPMFHA-MYSAAAFASA-M
• XLogP: -5.11
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173278186) is sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(COC(=O)N4CCC4)(C(=O)[O-])CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is NHUPLNDCLPMFHA-MYSAAAFASA-M. The full InChI is InChI=1S/C17H20N6O7S2.Na/c18-15-19-8(4-31-15)9(21-29)11(24)20-10-12(25)23-5-17(14(26)27,7-32-13(10)23)6-30-16(28)22-2-1-3-22;/h4,10,13,29H,1-3,5-7H2,(H2,18,19)(H,20,24)(H,26,27);/q;+1/p-1/t10?,13-,17?;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 506.50 g/mol, XLogP of -5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(azetidine-1-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173278186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).