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

C16H23N7O5S4 — CID 150806188

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

(6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150806188) has the molecular formula C16H23N7O5S4 and a molecular weight of 521.67 g/mol. Its IUPAC name is (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 150806188
• Molecular Formula: C16H23N7O5S4
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.06
• IUPAC Name: (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCC(=S)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@H]12
• InChI: InChI=1S/C16H23N7O5S4/c1-2-3-4-10(29)18-11-13(24)23-12(15(25)26)9(7-30-14(11)23)8-31-16-19-20-21-22(16)5-6-32(17,27)28/h11,14H,2-8H2,1H3,(H,18,29)(H,25,26)(H2,17,27,28)/t11?,14-/m1/s1
• InChIKey: KGXKETHKTSYHOL-SBXXRYSUSA-N
• XLogP: -0.22
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150806188) is (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCC(=S)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@H]12.

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

The InChIKey is KGXKETHKTSYHOL-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H23N7O5S4/c1-2-3-4-10(29)18-11-13(24)23-12(15(25)26)9(7-30-14(11)23)8-31-16-19-20-21-22(16)5-6-32(17,27)28/h11,14H,2-8H2,1H3,(H,18,29)(H,25,26)(H2,17,27,28)/t11?,14-/m1/s1.

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

(6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 521.67 g/mol, XLogP of -0.22, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-7-(pentanethioylamino)-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 150806188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).