7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H18N6O6S2 — CID 13228438

About 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13228438) has the molecular formula C21H18N6O6S2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13228438
• Molecular Formula: C21H18N6O6S2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.07
• IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccsc43)CSC12)c1coc(N)n1
• InChI: InChI=1S/C21H18N6O6S2/c1-32-25-13(12-8-33-21(22)23-12)16(28)24-14-17(29)27-15(20(30)31)11(9-35-19(14)27)7-26-5-2-3-10-4-6-34-18(10)26/h2-6,8,14,19H,7,9H2,1H3,(H3-,22,23,24,28,30,31)/b25-13+
• InChIKey: FQPHYEAUNSHASW-DHRITJCHSA-N
• XLogP: -0.79
• TPSA: 167.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13228438) is 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccsc43)CSC12)c1coc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FQPHYEAUNSHASW-DHRITJCHSA-N. The full InChI is InChI=1S/C21H18N6O6S2/c1-32-25-13(12-8-33-21(22)23-12)16(28)24-14-17(29)27-15(20(30)31)11(9-35-19(14)27)7-26-5-2-3-10-4-6-34-18(10)26/h2-6,8,14,19H,7,9H2,1H3,(H3-,22,23,24,28,30,31)/b25-13+.

What are the key properties of 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 514.55 g/mol, XLogP of -0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thieno[2,3-b]pyridin-7-ium-7-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13228438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).