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

C18H17N5O9S3 — CID 22798889

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

(6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22798889) has the molecular formula C18H17N5O9S3 and a molecular weight of 543.56 g/mol. Its IUPAC name is (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22798889
• Molecular Formula: C18H17N5O9S3
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.02
• IUPAC Name: (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccc[nH]c1=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(CS(=O)(=O)O)o3)CS[C@@H]12
• InChI: InChI=1S/C18H17N5O9S3/c24-10(4-8-2-1-3-19-14(8)25)20-12-15(26)23-13(17(27)28)9(5-33-16(12)23)6-34-18-22-21-11(32-18)7-35(29,30)31/h1-3,12,16H,4-7H2,(H,19,25)(H,20,24)(H,27,28)(H,29,30,31)/t12?,16-/m0/s1
• InChIKey: FNWFEEFQKNAFOV-INSVYWFGSA-N
• XLogP: -0.78
• TPSA: 212.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22798889) is (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccc[nH]c1=O)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-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FNWFEEFQKNAFOV-INSVYWFGSA-N. The full InChI is InChI=1S/C18H17N5O9S3/c24-10(4-8-2-1-3-19-14(8)25)20-12-15(26)23-13(17(27)28)9(5-33-16(12)23)6-34-18-22-21-11(32-18)7-35(29,30)31/h1-3,12,16H,4-7H2,(H,19,25)(H,20,24)(H,27,28)(H,29,30,31)/t12?,16-/m0/s1.

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

(6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.56 g/mol, XLogP of -0.78, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-oxo-7-[[2-(2-oxo-1H-pyridin-3-yl)acetyl]amino]-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22798889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).