sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C12H11N4NaO7S — CID 163323805

IUPACsodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2c2nnc(-c3ccco3)o2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H12N4O7S.Na/c17-12-15-6-7(16(12)23-24(18,19)20)3-4-8(15)10-13-14-11(22-10)9-2-1-5-21-9;/h1-2,5,7-8H,3-4,6H2,(H,18,19,20);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyIQPLVLMXEKJHAP-WLYNEOFISA-M
MW378.30 g/mol
LogP-2.33
Rot. Bonds4

About sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 163323805) has the molecular formula C12H11N4NaO7S and a molecular weight of 378.30 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID163323805
Molecular FormulaC12H11N4NaO7S
Molecular Weight378.30 g/mol
Exact Mass378.02
IUPAC Namesodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2c2nnc(-c3ccco3)o2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H12N4O7S.Na/c17-12-15-6-7(16(12)23-24(18,19)20)3-4-8(15)10-13-14-11(22-10)9-2-1-5-21-9;/h1-2,5,7-8H,3-4,6H2,(H,18,19,20);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyIQPLVLMXEKJHAP-WLYNEOFISA-M
XLogP-2.33
TPSA142.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 163323805) is sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2c2nnc(-c3ccco3)o2)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is IQPLVLMXEKJHAP-WLYNEOFISA-M. The full InChI is InChI=1S/C12H12N4O7S.Na/c17-12-15-6-7(16(12)23-24(18,19)20)3-4-8(15)10-13-14-11(22-10)9-2-1-5-21-9;/h1-2,5,7-8H,3-4,6H2,(H,18,19,20);/q;+1/p-1/t7-,8+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 378.30 g/mol, XLogP of -2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 163323805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).