(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H10N2O4S — CID 22801816

IUPAC(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12
InChIInChI=1S/C9H10N2O4S/c1-4(12)10-6-7(13)11-5(9(14)15)2-3-16-8(6)11/h2,6,8H,3H2,1H3,(H,10,12)(H,14,15)/t6?,8-/m0/s1
InChIKeyXNWTYKUYRJNZBY-XDKWHASVSA-N
MW242.26 g/mol
LogP-0.63
Rot. Bonds2

About (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22801816) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22801816
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12
InChIInChI=1S/C9H10N2O4S/c1-4(12)10-6-7(13)11-5(9(14)15)2-3-16-8(6)11/h2,6,8H,3H2,1H3,(H,10,12)(H,14,15)/t6?,8-/m0/s1
InChIKeyXNWTYKUYRJNZBY-XDKWHASVSA-N
XLogP-0.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22801816) is (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12.
What is the InChIKey of (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XNWTYKUYRJNZBY-XDKWHASVSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-4(12)10-6-7(13)11-5(9(14)15)2-3-16-8(6)11/h2,6,8H,3H2,1H3,(H,10,12)(H,14,15)/t6?,8-/m0/s1.
What are the key properties of (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 242.26 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22801816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).