6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione

C12H13N3O5S — CID 139713137

IUPAC6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione
SMILESCOc1nsnc1C1CN2CC1CCC21OC(=O)C(=O)O1
InChIInChI=1S/C12H13N3O5S/c1-18-9-8(13-21-14-9)7-5-15-4-6(7)2-3-12(15)19-10(16)11(17)20-12/h6-7H,2-5H2,1H3
InChIKeyWJLPDPATSIALOS-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.11
Rot. Bonds2

About 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione

6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione (PubChem CID 139713137) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione.

Molecular Properties

Compound Name6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione
PubChem CID139713137
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione
SMILESCOc1nsnc1C1CN2CC1CCC21OC(=O)C(=O)O1
InChIInChI=1S/C12H13N3O5S/c1-18-9-8(13-21-14-9)7-5-15-4-6(7)2-3-12(15)19-10(16)11(17)20-12/h6-7H,2-5H2,1H3
InChIKeyWJLPDPATSIALOS-UHFFFAOYSA-N
XLogP0.11
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione?
The IUPAC name of 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione (CID 139713137) is 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione.
What is the SMILES notation for 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione?
The canonical SMILES for 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione is COc1nsnc1C1CN2CC1CCC21OC(=O)C(=O)O1.
What is the InChIKey of 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione?
The InChIKey is WJLPDPATSIALOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-18-9-8(13-21-14-9)7-5-15-4-6(7)2-3-12(15)19-10(16)11(17)20-12/h6-7H,2-5H2,1H3.
What are the key properties of 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione?
6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione has a molecular weight of 311.32 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-methoxy-1,2,5-thiadiazol-3-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[3.2.1]octane]-4,5-dione is sourced from PubChem (CID 139713137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).