sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H17F3N7NaO5S4 — CID 160779752

About sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 160779752) has the molecular formula C15H17F3N7NaO5S4 and a molecular weight of 583.60 g/mol. Its IUPAC name is sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 160779752
• Molecular Formula: C15H17F3N7NaO5S4
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.00
• IUPAC Name: sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NS(=O)(=O)CCCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=S)CC(F)(F)F)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C15H18F3N7O5S4.Na/c16-15(17,18)4-8(31)20-9-11(26)25-10(13(27)28)7(5-32-12(9)25)6-33-14-21-22-23-24(14)2-1-3-34(19,29)30;/h9,12H,1-6H2,(H,20,31)(H,27,28)(H2,19,29,30);/q;+1/p-1/t9?,12-;/m1./s1
• InChIKey: BJAAASSEXDBWNP-ZHWMGRLRSA-M
• XLogP: -4.40
• TPSA: 176.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 160779752) is sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NS(=O)(=O)CCCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=S)CC(F)(F)F)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BJAAASSEXDBWNP-ZHWMGRLRSA-M. The full InChI is InChI=1S/C15H18F3N7O5S4.Na/c16-15(17,18)4-8(31)20-9-11(26)25-10(13(27)28)7(5-32-12(9)25)6-33-14-21-22-23-24(14)2-1-3-34(19,29)30;/h9,12H,1-6H2,(H,20,31)(H,27,28)(H2,19,29,30);/q;+1/p-1/t9?,12-;/m1./s1.

What are the key properties of sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 583.60 g/mol, XLogP of -4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-8-oxo-3-[[1-(3-sulfamoylpropyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 160779752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).