(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C15H15F3N4O7S — CID 70479617

About (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70479617) has the molecular formula C15H15F3N4O7S and a molecular weight of 452.37 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70479617
• Molecular Formula: C15H15F3N4O7S
• Molecular Weight: 452.37 g/mol
• Exact Mass: 452.06
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@H]2SC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H14N4O5S.C2HF3O2/c1-6(18)22-4-7-5-23-11-8(16-13-14-2-3-15-13)10(19)17(11)9(7)12(20)21;3-2(4,5)1(6)7/h2-3,8,11H,4-5H2,1H3,(H,20,21)(H2,14,15,16);(H,6,7)/t8?,11-;/m1./s1
• InChIKey: XDBZJAIOAZPHFE-GILAUPEISA-N
• XLogP: 0.64
• TPSA: 161.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.37
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70479617) is (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@H]2SC1.O=C(O)C(F)(F)F.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XDBZJAIOAZPHFE-GILAUPEISA-N. The full InChI is InChI=1S/C13H14N4O5S.C2HF3O2/c1-6(18)22-4-7-5-23-11-8(16-13-14-2-3-15-13)10(19)17(11)9(7)12(20)21;3-2(4,5)1(6)7/h2-3,8,11H,4-5H2,1H3,(H,20,21)(H2,14,15,16);(H,6,7)/t8?,11-;/m1./s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 452.37 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70479617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).