3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C8H9NO4S — CID 67707724

IUPAC3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CO)SCC2CC(=O)N12
InChIInChI=1S/C8H9NO4S/c10-2-5-7(8(12)13)9-4(3-14-5)1-6(9)11/h4,10H,1-3H2,(H,12,13)
InChIKeyCZHIKPATDWJLTL-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.38
Rot. Bonds2

About 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67707724) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67707724
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CO)SCC2CC(=O)N12
InChIInChI=1S/C8H9NO4S/c10-2-5-7(8(12)13)9-4(3-14-5)1-6(9)11/h4,10H,1-3H2,(H,12,13)
InChIKeyCZHIKPATDWJLTL-UHFFFAOYSA-N
XLogP-0.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67707724) is 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CO)SCC2CC(=O)N12.
What is the InChIKey of 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CZHIKPATDWJLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-2-5-7(8(12)13)9-4(3-14-5)1-6(9)11/h4,10H,1-3H2,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).