3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17FN2O7S — CID 17022455

IUPAC3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccc(F)cc3)C2SC1
InChIInChI=1S/C18H17FN2O7S/c1-9(22)27-6-10-8-29-17-14(16(24)21(17)15(10)18(25)26)20-13(23)7-28-12-4-2-11(19)3-5-12/h2-5,14,17H,6-8H2,1H3,(H,20,23)(H,25,26)
InChIKeyXEZGKRDGFYURAO-UHFFFAOYSA-N
MW424.41 g/mol
LogP0.51
Rot. Bonds7

About 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 17022455) has the molecular formula C18H17FN2O7S and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID17022455
Molecular FormulaC18H17FN2O7S
Molecular Weight424.41 g/mol
Exact Mass424.07
IUPAC Name3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccc(F)cc3)C2SC1
InChIInChI=1S/C18H17FN2O7S/c1-9(22)27-6-10-8-29-17-14(16(24)21(17)15(10)18(25)26)20-13(23)7-28-12-4-2-11(19)3-5-12/h2-5,14,17H,6-8H2,1H3,(H,20,23)(H,25,26)
InChIKeyXEZGKRDGFYURAO-UHFFFAOYSA-N
XLogP0.51
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 17022455) is 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)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(NC(=O)COc3ccc(F)cc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XEZGKRDGFYURAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O7S/c1-9(22)27-6-10-8-29-17-14(16(24)21(17)15(10)18(25)26)20-13(23)7-28-12-4-2-11(19)3-5-12/h2-5,14,17H,6-8H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[[2-(4-fluorophenoxy)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 17022455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).