(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide

C13H17BrN2O5S — CID 173354791

About (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide

(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (PubChem CID 173354791) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
• PubChem CID: 173354791
• Molecular Formula: C13H17BrN2O5S
• Molecular Weight: 393.26 g/mol
• Exact Mass: 392.00
• IUPAC Name: (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
• SMILES: Br.CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N=C(C)C)[C@H]2SC1
• InChI: InChI=1S/C13H16N2O5S.BrH/c1-6(2)14-9-11(17)15-10(13(18)19)8(4-20-7(3)16)5-21-12(9)15;/h9,12H,4-5H2,1-3H3,(H,18,19);1H/t9?,12-;/m1./s1
• InChIKey: WJQJRRQEHJJXFT-ZHWMGRLRSA-N
• XLogP: 1.23
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.26
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?

The IUPAC name of (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (CID 173354791) is (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is Br.CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N=C(C)C)[C@H]2SC1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?

The InChIKey is WJQJRRQEHJJXFT-ZHWMGRLRSA-N. The full InChI is InChI=1S/C13H16N2O5S.BrH/c1-6(2)14-9-11(17)15-10(13(18)19)8(4-20-7(3)16)5-21-12(9)15;/h9,12H,4-5H2,1-3H3,(H,18,19);1H/t9?,12-;/m1./s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?

(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide has a molecular weight of 393.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 173354791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).