disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H16F3N5Na2O7S4 — CID 173449985

About disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173449985) has the molecular formula C14H16F3N5Na2O7S4 and a molecular weight of 597.55 g/mol. Its IUPAC name is disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173449985
• Molecular Formula: C14H16F3N5Na2O7S4
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.97
• IUPAC Name: disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSC(F)(F)F)NC1C(=O)N2C(C(=O)O)=C(CSc3n[nH]c(CS(=O)(=O)O)n3)CS[C@H]12.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C14H14F3N5O7S4.2Na.2H/c15-14(16,17)32-3-7(23)19-8-10(24)22-9(12(25)26)5(1-30-11(8)22)2-31-13-18-6(20-21-13)4-33(27,28)29;;;;/h8,11H,1-4H2,(H,19,23)(H,25,26)(H,18,20,21)(H,27,28,29);;;;/q;2*+1;2*-1/t8?,11-;;;;/m1..../s1
• InChIKey: RQGWZGRGEOAHMW-OVUZSQGESA-N
• XLogP: -5.49
• TPSA: 182.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173449985) is disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSC(F)(F)F)NC1C(=O)N2C(C(=O)O)=C(CSc3n[nH]c(CS(=O)(=O)O)n3)CS[C@H]12.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RQGWZGRGEOAHMW-OVUZSQGESA-N. The full InChI is InChI=1S/C14H14F3N5O7S4.2Na.2H/c15-14(16,17)32-3-7(23)19-8-10(24)22-9(12(25)26)5(1-30-11(8)22)2-31-13-18-6(20-21-13)4-33(27,28)29;;;;/h8,11H,1-4H2,(H,19,23)(H,25,26)(H,18,20,21)(H,27,28,29);;;;/q;2*+1;2*-1/t8?,11-;;;;/m1..../s1.

What are the key properties of disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.55 g/mol, XLogP of -5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;(6R)-8-oxo-3-[[5-(sulfomethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173449985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).