(6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18F3N7O7S4 — CID 70600068

About (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70600068) has the molecular formula C15H18F3N7O7S4 and a molecular weight of 593.61 g/mol. Its IUPAC name is (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70600068
• Molecular Formula: C15H18F3N7O7S4
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.01
• IUPAC Name: (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NS(=O)(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)CC(F)(F)F)[C@H]2SC1
• InChI: InChI=1S/C15H18F3N7O7S4/c16-15(17,18)6-35(30)5-8(26)20-9-11(27)25-10(13(28)29)7(3-33-12(9)25)4-34-14-21-22-23-24(14)1-2-36(19,31)32/h9,12H,1-6H2,(H,20,26)(H,28,29)(H2,19,31,32)/t9?,12-,35?/m1/s1
• InChIKey: MRFHFODHHIBZBN-QTCOWXKMSA-N
• XLogP: -1.90
• TPSA: 207.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70600068) is (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NS(=O)(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)CC(F)(F)F)[C@H]2SC1.

What is the InChIKey of (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MRFHFODHHIBZBN-QTCOWXKMSA-N. The full InChI is InChI=1S/C15H18F3N7O7S4/c16-15(17,18)6-35(30)5-8(26)20-9-11(27)25-10(13(28)29)7(3-33-12(9)25)4-34-14-21-22-23-24(14)1-2-36(19,31)32/h9,12H,1-6H2,(H,20,26)(H,28,29)(H2,19,31,32)/t9?,12-,35?/m1/s1.

What are the key properties of (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 593.61 g/mol, XLogP of -1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(2,2,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70600068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).