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

C12H12N4O5S — CID 70516809

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

(6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70516809) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70516809
• Molecular Formula: C12H12N4O5S
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.05
• IUPAC Name: (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OC1=C(C(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@H]2SC1
• InChI: InChI=1S/C12H12N4O5S/c1-5(17)21-6-4-22-10-7(15-12-13-2-3-14-12)9(18)16(10)8(6)11(19)20/h2-3,7,10H,4H2,1H3,(H,19,20)(H2,13,14,15)/t7?,10-/m1/s1
• InChIKey: BRVMQWYCURPGON-OMNKOJBGSA-N
• XLogP: -0.04
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.32
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70516809) is (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OC1=C(C(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@H]2SC1.

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

The InChIKey is BRVMQWYCURPGON-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-5(17)21-6-4-22-10-7(15-12-13-2-3-14-12)9(18)16(10)8(6)11(19)20/h2-3,7,10H,4H2,1H3,(H,19,20)(H2,13,14,15)/t7?,10-/m1/s1.

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

(6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-acetyloxy-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70516809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).