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

C17H15FN2O6S — CID 4773776

IUPAC3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)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)c3ccc(F)cc3)C2SC1
InChIInChI=1S/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-2-4-11(18)5-3-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)
InChIKeyPQIJLDPZHHQMJA-UHFFFAOYSA-N
MW394.38 g/mol
LogP0.74
Rot. Bonds5

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

3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4773776) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4773776
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)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)c3ccc(F)cc3)C2SC1
InChIInChI=1S/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-2-4-11(18)5-3-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)
InChIKeyPQIJLDPZHHQMJA-UHFFFAOYSA-N
XLogP0.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4773776) is 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)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)c3ccc(F)cc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PQIJLDPZHHQMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-2-4-11(18)5-3-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25).
What are the key properties of 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[(4-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4773776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).