(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C14H14N6O5S2 — CID 22880220

IUPAC(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H14N6O5S2/c21-11(18-7-6-10-12(18)13(22)20(10)27(23,24)25)8-26-14-15-16-17-19(14)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,23,24,25)/t10-,12+/m1/s1
InChIKeyMBZFQYDUUJEOOS-PWSUYJOCSA-N
MW410.44 g/mol
LogP-0.63
Rot. Bonds5

About (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 22880220) has the molecular formula C14H14N6O5S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID22880220
Molecular FormulaC14H14N6O5S2
Molecular Weight410.44 g/mol
Exact Mass410.05
IUPAC Name(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H14N6O5S2/c21-11(18-7-6-10-12(18)13(22)20(10)27(23,24)25)8-26-14-15-16-17-19(14)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,23,24,25)/t10-,12+/m1/s1
InChIKeyMBZFQYDUUJEOOS-PWSUYJOCSA-N
XLogP-0.63
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 8860837
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 87277061
1-(2,3-dihydroindol-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 23917352
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2974219

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 22880220) is (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(CSc1nnnn1-c1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is MBZFQYDUUJEOOS-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H14N6O5S2/c21-11(18-7-6-10-12(18)13(22)20(10)27(23,24)25)8-26-14-15-16-17-19(14)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,23,24,25)/t10-,12+/m1/s1.
What are the key properties of (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 410.44 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-oxo-2-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 22880220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).