(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C11H14N4O4S — CID 70410071

IUPAC(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1[C@H](CO)[C@H]2SC(CCn3cncn3)(C(=O)O)CN12
InChIInChI=1S/C11H14N4O4S/c16-3-7-8(17)15-4-11(10(18)19,20-9(7)15)1-2-14-6-12-5-13-14/h5-7,9,16H,1-4H2,(H,18,19)/t7-,9+,11?/m0/s1
InChIKeyNFHWGZFSVJEIDL-GZALTDKGSA-N
MW298.32 g/mol
LogP-0.98
Rot. Bonds5

About (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70410071) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70410071
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C1[C@H](CO)[C@H]2SC(CCn3cncn3)(C(=O)O)CN12
InChIInChI=1S/C11H14N4O4S/c16-3-7-8(17)15-4-11(10(18)19,20-9(7)15)1-2-14-6-12-5-13-14/h5-7,9,16H,1-4H2,(H,18,19)/t7-,9+,11?/m0/s1
InChIKeyNFHWGZFSVJEIDL-GZALTDKGSA-N
XLogP-0.98
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70410071) is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is O=C1[C@H](CO)[C@H]2SC(CCn3cncn3)(C(=O)O)CN12.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is NFHWGZFSVJEIDL-GZALTDKGSA-N. The full InChI is InChI=1S/C11H14N4O4S/c16-3-7-8(17)15-4-11(10(18)19,20-9(7)15)1-2-14-6-12-5-13-14/h5-7,9,16H,1-4H2,(H,18,19)/t7-,9+,11?/m0/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(1,2,4-triazol-1-yl)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70410071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).