(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N4O7S — CID 22808281

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22808281) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22808281
• Molecular Formula: C16H18N4O7S
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.09
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)no1
• InChI: InChI=1S/C16H18N4O7S/c1-3-11-17-9(19-27-11)4-10(22)18-12-14(23)20-13(16(24)25)8(5-26-7(2)21)6-28-15(12)20/h12,15H,3-6H2,1-2H3,(H,18,22)(H,24,25)/t12-,15-/m1/s1
• InChIKey: OJUJMMRWJSJDPG-IUODEOHRSA-N
• XLogP: -0.52
• TPSA: 151.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22808281) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-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,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)no1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OJUJMMRWJSJDPG-IUODEOHRSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-3-11-17-9(19-27-11)4-10(22)18-12-14(23)20-13(16(24)25)8(5-26-7(2)21)6-28-15(12)20/h12,15H,3-6H2,1-2H3,(H,18,22)(H,24,25)/t12-,15-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 410.41 g/mol, XLogP of -0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22808281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).