(6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15FN2O7S — CID 22818247

About (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818247) has the molecular formula C16H15FN2O7S and a molecular weight of 398.37 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818247
• Molecular Formula: C16H15FN2O7S
• Molecular Weight: 398.37 g/mol
• Exact Mass: 398.06
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](F)(NC(=O)Cc3ccco3)[C@H]2SC1
• InChI: InChI=1S/C16H15FN2O7S/c1-8(20)26-6-9-7-27-15-16(17,14(24)19(15)12(9)13(22)23)18-11(21)5-10-3-2-4-25-10/h2-4,15H,5-7H2,1H3,(H,18,21)(H,22,23)/t15-,16-/m1/s1
• InChIKey: DQIQUPLPJURRLW-HZPDHXFCSA-N
• XLogP: 0.42
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.37
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818247) is (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](F)(NC(=O)Cc3ccco3)[C@H]2SC1.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DQIQUPLPJURRLW-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H15FN2O7S/c1-8(20)26-6-9-7-27-15-16(17,14(24)19(15)12(9)13(22)23)18-11(21)5-10-3-2-4-25-10/h2-4,15H,5-7H2,1H3,(H,18,21)(H,22,23)/t15-,16-/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-fluoro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).