(6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N7O6S+ — CID 88650973

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88650973) has the molecular formula C22H22N7O6S+ and a molecular weight of 512.53 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88650973
• Molecular Formula: C22H22N7O6S+
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.13
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ccccc43)CS[C@H]12)c1coc(N)n1
• InChI: InChI=1S/C22H21N7O6S/c1-2-35-26-15(13-10-34-22(23)24-13)18(30)25-16-19(31)29-17(21(32)33)12(11-36-20(16)29)9-28-8-7-27-6-4-3-5-14(27)28/h3-8,10,16,20H,2,9,11H2,1H3,(H3-,23,24,25,30,32,33)/p+1/b26-15+/t16-,20-/m1/s1
• InChIKey: KWZCGZMKAVZXBB-PUIFZAHNSA-O
• XLogP: -0.02
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88650973) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ccccc43)CS[C@H]12)c1coc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KWZCGZMKAVZXBB-PUIFZAHNSA-O. The full InChI is InChI=1S/C22H21N7O6S/c1-2-35-26-15(13-10-34-22(23)24-13)18(30)25-16-19(31)29-17(21(32)33)12(11-36-20(16)29)9-28-8-7-27-6-4-3-5-14(27)28/h3-8,10,16,20H,2,9,11H2,1H3,(H3-,23,24,25,30,32,33)/p+1/b26-15+/t16-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 512.53 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88650973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).