bis[3-[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 139329489

IUPACbis[3-[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(n3ccc(-c4ncco4)n3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(n3ccc(-c4ncco4)n3)=CC1C2
InChIInChI=1S/C24H20N10O8S/c35-23-29-11-15(31-5-1-19(27-31)21-25-3-7-39-21)9-17(13-29)33(23)41-43(37,38)42-34-18-10-16(12-30(14-18)24(34)36)32-6-2-20(28-32)22-26-4-8-40-22/h1-10,17-18H,11-14H2
InChIKeyTUCLRBHHTATKDB-UHFFFAOYSA-N
MW608.55 g/mol
LogP1.12
Rot. Bonds8

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

bis[3-[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 139329489) has the molecular formula C24H20N10O8S and a molecular weight of 608.55 g/mol. Its IUPAC name is bis[3-[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[3-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID139329489
Molecular FormulaC24H20N10O8S
Molecular Weight608.55 g/mol
Exact Mass608.12
IUPAC Namebis[3-[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(n3ccc(-c4ncco4)n3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(n3ccc(-c4ncco4)n3)=CC1C2
InChIInChI=1S/C24H20N10O8S/c35-23-29-11-15(31-5-1-19(27-31)21-25-3-7-39-21)9-17(13-29)33(23)41-43(37,38)42-34-18-10-16(12-30(14-18)24(34)36)32-6-2-20(28-32)22-26-4-8-40-22/h1-10,17-18H,11-14H2
InChIKeyTUCLRBHHTATKDB-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

CID 134398215
CID 134398215
CID 139329359
CID 139329359
CID 139329360
CID 139329360
CID 139329380
CID 139329380
CID 139335663
CID 139335663
CID 141762056
CID 141762056
CID 153325899
CID 153325899
CID 160289431
CID 160289431
CID 175755660
CID 175755660
CID 160289432
CID 160289432

Frequently Asked Questions

What is the IUPAC name of bis[3-[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[3-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 139329489) is bis[3-[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[3-[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[3-[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(n3ccc(-c4ncco4)n3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(n3ccc(-c4ncco4)n3)=CC1C2.
What is the InChIKey of bis[3-[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 TUCLRBHHTATKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N10O8S/c35-23-29-11-15(31-5-1-19(27-31)21-25-3-7-39-21)9-17(13-29)33(23)41-43(37,38)42-34-18-10-16(12-30(14-18)24(34)36)32-6-2-20(28-32)22-26-4-8-40-22/h1-10,17-18H,11-14H2.
What are the key properties of bis[3-[3-(1,3-oxazol-2-yl)pyrazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[3-[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 1.12, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[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 139329489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).