(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid

C6H5NO3S — CID 20668352

IUPAC(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid
SMILESO=C(O)C1C(=O)N2C=CS[C@@H]12
InChIInChI=1S/C6H5NO3S/c8-4-3(6(9)10)5-7(4)1-2-11-5/h1-3,5H,(H,9,10)/t3?,5-/m0/s1
InChIKeyRMBJADJMEKRWCF-PVPKANODSA-N
MW171.18 g/mol
LogP0.07
Rot. Bonds1

About (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid

(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid (PubChem CID 20668352) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid
PubChem CID20668352
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid
SMILESO=C(O)C1C(=O)N2C=CS[C@@H]12
InChIInChI=1S/C6H5NO3S/c8-4-3(6(9)10)5-7(4)1-2-11-5/h1-3,5H,(H,9,10)/t3?,5-/m0/s1
InChIKeyRMBJADJMEKRWCF-PVPKANODSA-N
XLogP0.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid?
The IUPAC name of (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid (CID 20668352) is (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid.
What is the SMILES notation for (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid?
The canonical SMILES for (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid is O=C(O)C1C(=O)N2C=CS[C@@H]12.
What is the InChIKey of (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid?
The InChIKey is RMBJADJMEKRWCF-PVPKANODSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-4-3(6(9)10)5-7(4)1-2-11-5/h1-3,5H,(H,9,10)/t3?,5-/m0/s1.
What are the key properties of (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid?
(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid has a molecular weight of 171.18 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid is sourced from PubChem (CID 20668352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).