3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H18BrN2O8S- — CID 4862709

About 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 4862709) has the molecular formula C22H18BrN2O8S- and a molecular weight of 550.36 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 4862709
• Molecular Formula: C22H18BrN2O8S-
• Molecular Weight: 550.36 g/mol
• Exact Mass: 549.00
• IUPAC Name: 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3ccc(COc4ccc(Br)cc4)o3)C2SC1
• InChI: InChI=1S/C22H19BrN2O8S/c1-11(26)31-8-12-10-34-21-17(20(28)25(21)18(12)22(29)30)24-19(27)16-7-6-15(33-16)9-32-14-4-2-13(23)3-5-14/h2-7,17,21H,8-10H2,1H3,(H,24,27)(H,29,30)/p-1
• InChIKey: FYXQHTSRNCKMOY-UHFFFAOYSA-M
• XLogP: 1.20
• TPSA: 138.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.36
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 4862709) is 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3ccc(COc4ccc(Br)cc4)o3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FYXQHTSRNCKMOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19BrN2O8S/c1-11(26)31-8-12-10-34-21-17(20(28)25(21)18(12)22(29)30)24-19(27)16-7-6-15(33-16)9-32-14-4-2-13(23)3-5-14/h2-7,17,21H,8-10H2,1H3,(H,24,27)(H,29,30)/p-1.

What are the key properties of 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 550.36 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 4862709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).