(6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H18F2N2O8S — CID 41067960

About (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 41067960) has the molecular formula C22H18F2N2O8S and a molecular weight of 508.46 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 41067960
• Molecular Formula: C22H18F2N2O8S
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.08
• IUPAC Name: (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]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@H](NC(=O)c3ccc(COc4ccc(F)cc4F)o3)[C@@H]2SC1
• InChI: InChI=1S/C22H18F2N2O8S/c1-10(27)32-7-11-9-35-21-17(20(29)26(21)18(11)22(30)31)25-19(28)16-5-3-13(34-16)8-33-15-4-2-12(23)6-14(15)24/h2-6,17,21H,7-9H2,1H3,(H,25,28)(H,30,31)/t17-,21-/m0/s1
• InChIKey: DOFPZHNBLIUWEV-UWJYYQICSA-N
• XLogP: 2.05
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 41067960) is (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]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@H](NC(=O)c3ccc(COc4ccc(F)cc4F)o3)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DOFPZHNBLIUWEV-UWJYYQICSA-N. The full InChI is InChI=1S/C22H18F2N2O8S/c1-10(27)32-7-11-9-35-21-17(20(29)26(21)18(11)22(30)31)25-19(28)16-5-3-13(34-16)8-33-15-4-2-12(23)6-14(15)24/h2-6,17,21H,7-9H2,1H3,(H,25,28)(H,30,31)/t17-,21-/m0/s1.

What are the key properties of (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 41067960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).