[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H12N4O6S2 — CID 58530142

IUPAC[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(Nc1nccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H12N4O6S2/c15-8(12-9-11-3-4-21-9)7-2-1-6-5-13(7)10(16)14(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H,17,18,19)/t6-,7+/m1/s1
InChIKeyCOSQMHAARQJIKM-RQJHMYQMSA-N
MW348.36 g/mol
LogP0.08
Rot. Bonds4

About [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 58530142) has the molecular formula C10H12N4O6S2 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID58530142
Molecular FormulaC10H12N4O6S2
Molecular Weight348.36 g/mol
Exact Mass348.02
IUPAC Name[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(Nc1nccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H12N4O6S2/c15-8(12-9-11-3-4-21-9)7-2-1-6-5-13(7)10(16)14(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H,17,18,19)/t6-,7+/m1/s1
InChIKeyCOSQMHAARQJIKM-RQJHMYQMSA-N
XLogP0.08
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135242993
[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426887
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426187
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2S,5S)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71548282
methyl 1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazole-2-carboxylate
CID 135344145
[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123258633
[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166570989

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 58530142) is [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(Nc1nccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is COSQMHAARQJIKM-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12N4O6S2/c15-8(12-9-11-3-4-21-9)7-2-1-6-5-13(7)10(16)14(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H,17,18,19)/t6-,7+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 348.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 58530142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).