[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H13N5O6S2 — CID 174146608

IUPAC[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1cscn1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H13N5O6S2/c12-9(14-10(17)7-4-23-5-13-7)8-2-1-6-3-15(8)11(18)16(6)22-24(19,20)21/h4-6,8H,1-3H2,(H2,12,14,17)(H,19,20,21)
InChIKeyCACFVEQHARITQF-UHFFFAOYSA-N
MW375.39 g/mol
LogP-0.36
Rot. Bonds4

About [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174146608) has the molecular formula C11H13N5O6S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174146608
Molecular FormulaC11H13N5O6S2
Molecular Weight375.39 g/mol
Exact Mass375.03
IUPAC Name[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1cscn1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H13N5O6S2/c12-9(14-10(17)7-4-23-5-13-7)8-2-1-6-3-15(8)11(18)16(6)22-24(19,20)21/h4-6,8H,1-3H2,(H2,12,14,17)(H,19,20,21)
InChIKeyCACFVEQHARITQF-UHFFFAOYSA-N
XLogP-0.36
TPSA155.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174146608) is [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)c1cscn1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is CACFVEQHARITQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O6S2/c12-9(14-10(17)7-4-23-5-13-7)8-2-1-6-3-15(8)11(18)16(6)22-24(19,20)21/h4-6,8H,1-3H2,(H2,12,14,17)(H,19,20,21).
What are the key properties of [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 375.39 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174146608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).