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

C11H10N6O4S2 — CID 139720234

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

(6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139720234) has the molecular formula C11H10N6O4S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139720234
• Molecular Formula: C11H10N6O4S2
• Molecular Weight: 354.37 g/mol
• Exact Mass: 354.02
• IUPAC Name: (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C=C=O)CS[C@H]12
• InChI: InChI=1S/C11H10N6O4S2/c12-6-8(19)17-7(10(20)21)5(3-22-9(6)17)4-23-11-13-14-15-16(11)1-2-18/h1,6,9H,3-4,12H2,(H,20,21)/t6?,9-/m1/s1
• InChIKey: JCWHBQGMZIQJEL-IOJJLOCKSA-N
• XLogP: -1.35
• TPSA: 144.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.37
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139720234) is (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C=C=O)CS[C@H]12.

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

The InChIKey is JCWHBQGMZIQJEL-IOJJLOCKSA-N. The full InChI is InChI=1S/C11H10N6O4S2/c12-6-8(19)17-7(10(20)21)5(3-22-9(6)17)4-23-11-13-14-15-16(11)1-2-18/h1,6,9H,3-4,12H2,(H,20,21)/t6?,9-/m1/s1.

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

(6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 354.37 g/mol, XLogP of -1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139720234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).