disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate

C28H24N9Na2O9S3+ — CID 102067029

About disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate

disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate (PubChem CID 102067029) has the molecular formula C28H24N9Na2O9S3+ and a molecular weight of 772.73 g/mol. Its IUPAC name is disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate.

Molecular Properties

• Compound Name: disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate
• PubChem CID: 102067029
• Molecular Formula: C28H24N9Na2O9S3+
• Molecular Weight: 772.73 g/mol
• Exact Mass: 772.06
• IUPAC Name: disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate
• SMILES: CN[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(-c5cc(=O)c([O-])cn5[O-])no4)c4csc(N)n4)[C@H]3SC2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C28H25N9O9S3.2Na/c1-30-35-4-2-15(3-5-35)47-10-13-11-48-26-22(25(41)37(26)23(13)27(42)43)32-24(40)21(17-12-49-28(29)31-17)34-45-9-14-6-16(33-46-14)18-7-19(38)20(39)8-36(18)44;;/h2-8,12,22,26,30,39H,9-11H2,1H3,(H2,29,31)(H,32,40)(H,42,43);;/q;2*+1/p-1/b34-21-;;/t22-,26-;;/m1../s1
• InChIKey: ZGWXJKDKBDEQHJ-HUJVWVMNSA-M
• XLogP: -6.12
• TPSA: 257.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.73
LogP ≤ 5	-6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate?

The IUPAC name of disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate (CID 102067029) is disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate.

What is the SMILES notation for disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate?

The canonical SMILES for disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate is CN[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(-c5cc(=O)c([O-])cn5[O-])no4)c4csc(N)n4)[C@H]3SC2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate?

The InChIKey is ZGWXJKDKBDEQHJ-HUJVWVMNSA-M. The full InChI is InChI=1S/C28H25N9O9S3.2Na/c1-30-35-4-2-15(3-5-35)47-10-13-11-48-26-22(25(41)37(26)23(13)27(42)43)32-24(40)21(17-12-49-28(29)31-17)34-45-9-14-6-16(33-46-14)18-7-19(38)20(39)8-36(18)44;;/h2-8,12,22,26,30,39H,9-11H2,1H3,(H2,29,31)(H,32,40)(H,42,43);;/q;2*+1/p-1/b34-21-;;/t22-,26-;;/m1../s1.

What are the key properties of disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate?

disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate has a molecular weight of 772.73 g/mol, XLogP of -6.12, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-[5-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-1-oxido-4-oxopyridin-3-olate is sourced from PubChem (CID 102067029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).