(6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H18N6O7S — CID 88732811

About (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88732811) has the molecular formula C21H18N6O7S and a molecular weight of 498.48 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88732811
• Molecular Formula: C21H18N6O7S
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.10
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4occc4c3)CS[C@@H]12)c1cc(N)on1
• InChI: InChI=1S/C21H18N6O7S/c1-32-25-15(12-6-14(22)34-24-12)18(28)23-16-19(29)27-17(21(30)31)11(9-35-20(16)27)8-26-4-2-13-10(7-26)3-5-33-13/h2-7,16,20H,8-9H2,1H3,(H3-,22,23,24,28,30,31)/t16?,20-/m0/s1
• InChIKey: DZDYSSRTDNYYQJ-FZCLLLDFSA-N
• XLogP: -1.25
• TPSA: 180.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	-1.25
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 (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88732811) is (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4occc4c3)CS[C@@H]12)c1cc(N)on1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DZDYSSRTDNYYQJ-FZCLLLDFSA-N. The full InChI is InChI=1S/C21H18N6O7S/c1-32-25-15(12-6-14(22)34-24-12)18(28)23-16-19(29)27-17(21(30)31)11(9-35-20(16)27)8-26-4-2-13-10(7-26)3-5-33-13/h2-7,16,20H,8-9H2,1H3,(H3-,22,23,24,28,30,31)/t16?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 498.48 g/mol, XLogP of -1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2-oxazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(furo[3,2-c]pyridin-5-ium-5-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88732811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).