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

C13H14N10O7S3 — CID 21315089

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

8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21315089) has the molecular formula C13H14N10O7S3 and a molecular weight of 518.52 g/mol. Its IUPAC name is 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21315089
• Molecular Formula: C13H14N10O7S3
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.02
• IUPAC Name: 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CSC12
• InChI: InChI=1S/C13H14N10O7S3/c24-7(1-21-4-14-17-19-21)15-8-10(25)23-9(12(26)27)6(2-31-11(8)23)3-32-13-16-18-20-22(13)5-33(28,29)30/h4,8,11H,1-3,5H2,(H,15,24)(H,26,27)(H,28,29,30)
• InChIKey: CFPYQHHLBCYJEP-UHFFFAOYSA-N
• XLogP: -2.96
• TPSA: 228.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21315089) is 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CSC12.

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

The InChIKey is CFPYQHHLBCYJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N10O7S3/c24-7(1-21-4-14-17-19-21)15-8-10(25)23-9(12(26)27)6(2-31-11(8)23)3-32-13-16-18-20-22(13)5-33(28,29)30/h4,8,11H,1-3,5H2,(H,15,24)(H,26,27)(H,28,29,30).

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

8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 518.52 g/mol, XLogP of -2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21315089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).