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

C13H11F3N6Na2O6S4 — CID 162123999

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

disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 162123999) has the molecular formula C13H11F3N6Na2O6S4 and a molecular weight of 578.51 g/mol. Its IUPAC name is disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)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: disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 162123999
• Molecular Formula: C13H11F3N6Na2O6S4
• Molecular Weight: 578.51 g/mol
• Exact Mass: 577.94
• IUPAC Name: disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=S)CC(F)(F)F)C(=O)N12.[Na+].[Na+]
• InChI: InChI=1S/C13H13F3N6O6S4.2Na/c14-13(15,16)1-6(29)17-7-9(23)22-8(11(24)25)5(2-30-10(7)22)3-31-12-18-19-20-21(12)4-32(26,27)28;;/h7,10H,1-4H2,(H,17,29)(H,24,25)(H,26,27,28);;/q;2*+1/p-2/t7?,10-;;/m1../s1
• InChIKey: ZHUBUSOROSNOMW-TXQLSXHESA-L
• XLogP: -7.57
• TPSA: 173.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	-7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)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 disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 162123999) is disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)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 disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)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 disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-(3,3,3-trifluoropropanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=S)CC(F)(F)F)C(=O)N12.[Na+].[Na+].

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

The InChIKey is ZHUBUSOROSNOMW-TXQLSXHESA-L. The full InChI is InChI=1S/C13H13F3N6O6S4.2Na/c14-13(15,16)1-6(29)17-7-9(23)22-8(11(24)25)5(2-30-10(7)22)3-31-12-18-19-20-21(12)4-32(26,27)28;;/h7,10H,1-4H2,(H,17,29)(H,24,25)(H,26,27,28);;/q;2*+1/p-2/t7?,10-;;/m1../s1.

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

disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)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 578.51 g/mol, XLogP of -7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6R)-8-oxo-3-[[1-(sulfonatomethyl)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 162123999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).