(6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C7H7NO4S — CID 70470766

IUPAC(6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2S(=O)C1
InChIInChI=1S/C7H7NO4S/c9-5-1-6-8(5)2-4(7(10)11)3-13(6)12/h2,6H,1,3H2,(H,10,11)/t6-,13?/m1/s1
InChIKeyGDKAPZARSDMLDR-JNKNCIAKSA-N
MW201.20 g/mol
LogP-0.72
Rot. Bonds1

About (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70470766) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70470766
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name(6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2S(=O)C1
InChIInChI=1S/C7H7NO4S/c9-5-1-6-8(5)2-4(7(10)11)3-13(6)12/h2,6H,1,3H2,(H,10,11)/t6-,13?/m1/s1
InChIKeyGDKAPZARSDMLDR-JNKNCIAKSA-N
XLogP-0.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70470766) is (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C[C@H]2S(=O)C1.
What is the InChIKey of (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is GDKAPZARSDMLDR-JNKNCIAKSA-N. The full InChI is InChI=1S/C7H7NO4S/c9-5-1-6-8(5)2-4(7(10)11)3-13(6)12/h2,6H,1,3H2,(H,10,11)/t6-,13?/m1/s1.
What are the key properties of (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70470766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).