sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate

C29H23N7NaO10S3+ — CID 136694469

About sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate

sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate (PubChem CID 136694469) has the molecular formula C29H23N7NaO10S3+ and a molecular weight of 748.73 g/mol. Its IUPAC name is sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate
• PubChem CID: 136694469
• Molecular Formula: C29H23N7NaO10S3+
• Molecular Weight: 748.73 g/mol
• Exact Mass: 748.06
• IUPAC Name: sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate
• SMILES: Nc1nc(C(=NOCc2cc(-c3ccc(O)c(O)c3)no2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](C(=O)[O-])cc4)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C29H23N7O10S3.Na/c30-28-31-18(12-49-28)21(34-45-9-15-8-17(33-46-15)13-1-2-19(37)20(38)7-13)24(39)32-22-25(40)36-23(27(41)42)14(11-48-26(22)36)10-47-16-3-5-35(6-4-16)29(43)44;/h1-8,12,22,26H,9-11H2,(H6-,30,31,32,33,34,37,38,39,41,42,43,44);/q;+1/t22-,26-;/m1./s1
• InChIKey: YRKBGCKMGLHQQQ-YBNQUCTASA-N
• XLogP: -2.27
• TPSA: 257.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.73
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate?

The IUPAC name of sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate (CID 136694469) is sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate.

What is the SMILES notation for sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate?

The canonical SMILES for sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate is Nc1nc(C(=NOCc2cc(-c3ccc(O)c(O)c3)no2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](C(=O)[O-])cc4)CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate?

The InChIKey is YRKBGCKMGLHQQQ-YBNQUCTASA-N. The full InChI is InChI=1S/C29H23N7O10S3.Na/c30-28-31-18(12-49-28)21(34-45-9-15-8-17(33-46-15)13-1-2-19(37)20(38)7-13)24(39)32-22-25(40)36-23(27(41)42)14(11-48-26(22)36)10-47-16-3-5-35(6-4-16)29(43)44;/h1-8,12,22,26H,9-11H2,(H6-,30,31,32,33,34,37,38,39,41,42,43,44);/q;+1/t22-,26-;/m1./s1.

What are the key properties of sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate?

sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate has a molecular weight of 748.73 g/mol, XLogP of -2.27, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]methoxyimino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-carboxylate is sourced from PubChem (CID 136694469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).