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

C24H20N10O8S — CID 139329359

IUPACbis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)ON1C(=O)N2CC1C=CC2n1ccc(-c2ncco2)n1
InChIInChI=1S/C24H20N10O8S/c35-23-29-13-15(1-3-19(29)31-9-5-17(27-31)21-25-7-11-39-21)33(23)41-43(37,38)42-34-16-2-4-20(30(14-16)24(34)36)32-10-6-18(28-32)22-26-8-12-40-22/h1-12,15-16,19-20H,13-14H2
InChIKeyVNQRIGLQAJGRKB-UHFFFAOYSA-N
MW608.55 g/mol
LogP1.55
Rot. Bonds8

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

bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 139329359) has the molecular formula C24H20N10O8S and a molecular weight of 608.55 g/mol. Its IUPAC name is bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID139329359
Molecular FormulaC24H20N10O8S
Molecular Weight608.55 g/mol
Exact Mass608.12
IUPAC Namebis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)ON1C(=O)N2CC1C=CC2n1ccc(-c2ncco2)n1
InChIInChI=1S/C24H20N10O8S/c35-23-29-13-15(1-3-19(29)31-9-5-17(27-31)21-25-7-11-39-21)33(23)41-43(37,38)42-34-16-2-4-20(30(14-16)24(34)36)32-10-6-18(28-32)22-26-8-12-40-22/h1-12,15-16,19-20H,13-14H2
InChIKeyVNQRIGLQAJGRKB-UHFFFAOYSA-N
XLogP1.55
TPSA187.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 139329359) is bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C1N2CC(C=CC2n2ccc(-c3ncco3)n2)N1OS(=O)(=O)ON1C(=O)N2CC1C=CC2n1ccc(-c2ncco2)n1.
What is the InChIKey of bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is VNQRIGLQAJGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N10O8S/c35-23-29-13-15(1-3-19(29)31-9-5-17(27-31)21-25-7-11-39-21)33(23)41-43(37,38)42-34-16-2-4-20(30(14-16)24(34)36)32-10-6-18(28-32)22-26-8-12-40-22/h1-12,15-16,19-20H,13-14H2.
What are the key properties of bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 608.55 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 139329359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).