(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C7H5NO4S — CID 68851005

IUPAC(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C(=O)[C@H]2SC1
InChIInChI=1S/C7H5NO4S/c9-4-5(10)8-1-3(7(11)12)2-13-6(4)8/h1,6H,2H2,(H,11,12)/t6-/m1/s1
InChIKeyLIZMPOIQIWUBHJ-ZCFIWIBFSA-N
MW199.19 g/mol
LogP-0.56
Rot. Bonds1

About (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 68851005) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID68851005
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C(=O)[C@H]2SC1
InChIInChI=1S/C7H5NO4S/c9-4-5(10)8-1-3(7(11)12)2-13-6(4)8/h1,6H,2H2,(H,11,12)/t6-/m1/s1
InChIKeyLIZMPOIQIWUBHJ-ZCFIWIBFSA-N
XLogP-0.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 68851005) is (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C(=O)[C@H]2SC1.
What is the InChIKey of (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is LIZMPOIQIWUBHJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H5NO4S/c9-4-5(10)8-1-3(7(11)12)2-13-6(4)8/h1,6H,2H2,(H,11,12)/t6-/m1/s1.
What are the key properties of (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 199.19 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 68851005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).