sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

C24H21N12NaO12S3 — CID 175755660

About sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 175755660) has the molecular formula C24H21N12NaO12S3 and a molecular weight of 788.69 g/mol. Its IUPAC name is sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
• PubChem CID: 175755660
• Molecular Formula: C24H21N12NaO12S3
• Molecular Weight: 788.69 g/mol
• Exact Mass: 788.05
• IUPAC Name: sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
• SMILES: O=C(Nc1ncns1)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)n1.O=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H11N7O6S2.C12H11N5O6S.Na/c20-10(15-11-13-6-14-26-11)9-1-2-18(16-9)7-3-8-5-17(4-7)12(21)19(8)25-27(22,23)24;18-12-15-7-8(17(12)23-24(19,20)21)1-2-10(15)16-5-3-9(14-16)11-13-4-6-22-11;/h1-3,6,8H,4-5H2,(H,22,23,24)(H,13,14,15,20);1-6,8,10H,7H2,(H,19,20,21);/q;;+1/p-1
• InChIKey: OVZHKSPVJLBVJC-UHFFFAOYSA-M
• XLogP: -3.21
• TPSA: 293.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.69
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?

The IUPAC name of sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 175755660) is sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

What is the SMILES notation for sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?

The canonical SMILES for sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is O=C(Nc1ncns1)c1ccn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)n1.O=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?

The InChIKey is OVZHKSPVJLBVJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N7O6S2.C12H11N5O6S.Na/c20-10(15-11-13-6-14-26-11)9-1-2-18(16-9)7-3-8-5-17(4-7)12(21)19(8)25-27(22,23)24;18-12-15-7-8(17(12)23-24(19,20)21)1-2-10(15)16-5-3-9(14-16)11-13-4-6-22-11;/h1-3,6,8H,4-5H2,(H,22,23,24)(H,13,14,15,20);1-6,8,10H,7H2,(H,19,20,21);/q;;+1/p-1.

What are the key properties of sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?

sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 788.69 g/mol, XLogP of -3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;[7-oxo-3-[3-(1,2,4-thiadiazol-5-ylcarbamoyl)pyrazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 175755660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).