bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C18H16N6O8S — CID 122673392

IUPACbis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(c3ncco3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C18H16N6O8S/c25-17-21-7-11(15-19-1-3-29-15)5-13(9-21)23(17)31-33(27,28)32-24-14-6-12(16-20-2-4-30-16)8-22(10-14)18(24)26/h1-6,13-14H,7-10H2
InChIKeyNNTWADLHXXDYHP-UHFFFAOYSA-N
MW476.43 g/mol
LogP0.48
Rot. Bonds6

About bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 122673392) has the molecular formula C18H16N6O8S and a molecular weight of 476.43 g/mol. Its IUPAC name is bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID122673392
Molecular FormulaC18H16N6O8S
Molecular Weight476.43 g/mol
Exact Mass476.08
IUPAC Namebis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(c3ncco3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C18H16N6O8S/c25-17-21-7-11(15-19-1-3-29-15)5-13(9-21)23(17)31-33(27,28)32-24-14-6-12(16-20-2-4-30-16)8-22(10-14)18(24)26/h1-6,13-14H,7-10H2
InChIKeyNNTWADLHXXDYHP-UHFFFAOYSA-N
XLogP0.48
TPSA151.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 122673392) is bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C1N2CC(c3ncco3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is NNTWADLHXXDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O8S/c25-17-21-7-11(15-19-1-3-29-15)5-13(9-21)23(17)31-33(27,28)32-24-14-6-12(16-20-2-4-30-16)8-22(10-14)18(24)26/h1-6,13-14H,7-10H2.
What are the key properties of bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 476.43 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 122673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).