[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H17N7O5S2 — CID 71761046

IUPAC[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(N)=NCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)s1
InChIInChI=1S/C11H17N7O5S2/c12-10(13)14-4-3-8-15-16-9(24-8)7-2-1-6-5-17(7)11(19)18(6)23-25(20,21)22/h6-7H,1-5H2,(H4,12,13,14)(H,20,21,22)/t6-,7+/m1/s1
InChIKeyTZKYLANNEZIZAX-RQJHMYQMSA-N
MW391.44 g/mol
LogP-0.97
Rot. Bonds6

About [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71761046) has the molecular formula C11H17N7O5S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID71761046
Molecular FormulaC11H17N7O5S2
Molecular Weight391.44 g/mol
Exact Mass391.07
IUPAC Name[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(N)=NCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)s1
InChIInChI=1S/C11H17N7O5S2/c12-10(13)14-4-3-8-15-16-9(24-8)7-2-1-6-5-17(7)11(19)18(6)23-25(20,21)22/h6-7H,1-5H2,(H4,12,13,14)(H,20,21,22)/t6-,7+/m1/s1
InChIKeyTZKYLANNEZIZAX-RQJHMYQMSA-N
XLogP-0.97
TPSA177.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761200
[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-[5-[(prop-1-en-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 159594001
[(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761003
[(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71748170
[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348492
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(5R)-2-(1-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073906
[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073880
[(2R,5S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073891
[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140636946
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118463444

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71761046) is [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(N)=NCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)s1.
What is the InChIKey of [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is TZKYLANNEZIZAX-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H17N7O5S2/c12-10(13)14-4-3-8-15-16-9(24-8)7-2-1-6-5-17(7)11(19)18(6)23-25(20,21)22/h6-7H,1-5H2,(H4,12,13,14)(H,20,21,22)/t6-,7+/m1/s1.
What are the key properties of [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 391.44 g/mol, XLogP of -0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71761046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).