(6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H14N8O8S3 — CID 54190857

About (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54190857) has the molecular formula C14H14N8O8S3 and a molecular weight of 518.52 g/mol. Its IUPAC name is (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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: (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54190857
• Molecular Formula: C14H14N8O8S3
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.01
• IUPAC Name: (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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(CSc3nnc(CS(=O)(=O)O)o3)CS[C@@H]12
• InChI: InChI=1S/C14H14N8O8S3/c23-7(1-21-5-15-19-20-21)16-9-11(24)22-10(13(25)26)6(2-31-12(9)22)3-32-14-18-17-8(30-14)4-33(27,28)29/h5,9,12H,1-4H2,(H,16,23)(H,25,26)(H,27,28,29)/t9?,12-/m0/s1
• InChIKey: PIKDJMAKGSHNAU-ACGXKRRESA-N
• XLogP: -2.03
• TPSA: 223.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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 (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54190857) is (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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 (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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 (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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(CSc3nnc(CS(=O)(=O)O)o3)CS[C@@H]12.

What is the InChIKey of (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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 PIKDJMAKGSHNAU-ACGXKRRESA-N. The full InChI is InChI=1S/C14H14N8O8S3/c23-7(1-21-5-15-19-20-21)16-9-11(24)22-10(13(25)26)6(2-31-12(9)22)3-32-14-18-17-8(30-14)4-33(27,28)29/h5,9,12H,1-4H2,(H,16,23)(H,25,26)(H,27,28,29)/t9?,12-/m0/s1.

What are the key properties of (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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 -2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-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 54190857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).