[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H14N6O7S3 — CID 171441220

IUPAC[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1csc(N)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H14N6O7S3/c11-8(14-25(18,19)7-4-24-9(12)13-7)6-2-1-5-3-15(6)10(17)16(5)23-26(20,21)22/h4-6H,1-3H2,(H2,11,14)(H2,12,13)(H,20,21,22)/t5-,6+/m1/s1
InChIKeyWRFNCLWIYNRLJA-RITPCOANSA-N
MW426.46 g/mol
LogP-1.23
Rot. Bonds5

About [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441220) has the molecular formula C10H14N6O7S3 and a molecular weight of 426.46 g/mol. Its IUPAC name is [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441220
Molecular FormulaC10H14N6O7S3
Molecular Weight426.46 g/mol
Exact Mass426.01
IUPAC Name[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1csc(N)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H14N6O7S3/c11-8(14-25(18,19)7-4-24-9(12)13-7)6-2-1-5-3-15(6)10(17)16(5)23-26(20,21)22/h4-6H,1-3H2,(H2,11,14)(H2,12,13)(H,20,21,22)/t5-,6+/m1/s1
InChIKeyWRFNCLWIYNRLJA-RITPCOANSA-N
XLogP-1.23
TPSA198.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

[2-[N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229591
[(5R)-2-[(Z)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441252
[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441211
[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441251
[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172686474
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172861033
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229725
[(2S,5R)-2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172792903
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441220) is [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\S(=O)(=O)c1csc(N)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WRFNCLWIYNRLJA-RITPCOANSA-N. The full InChI is InChI=1S/C10H14N6O7S3/c11-8(14-25(18,19)7-4-24-9(12)13-7)6-2-1-5-3-15(6)10(17)16(5)23-26(20,21)22/h4-6H,1-3H2,(H2,11,14)(H2,12,13)(H,20,21,22)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 426.46 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).