(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide

C7H8INO3S — CID 131713478

IUPAC(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
SMILESI.O=C(O)C1=CCS[C@@H]2CC(=O)N12
InChIInChI=1S/C7H7NO3S.HI/c9-5-3-6-8(5)4(7(10)11)1-2-12-6;/h1,6H,2-3H2,(H,10,11);1H/t6-;/m1./s1
InChIKeyLDLOMUGNOOIFNO-FYZOBXCZSA-N
MW313.12 g/mol
LogP0.88
Rot. Bonds1

About (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide (PubChem CID 131713478) has the molecular formula C7H8INO3S and a molecular weight of 313.12 g/mol. Its IUPAC name is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide.

Molecular Properties

Compound Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
PubChem CID131713478
Molecular FormulaC7H8INO3S
Molecular Weight313.12 g/mol
Exact Mass312.93
IUPAC Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
SMILESI.O=C(O)C1=CCS[C@@H]2CC(=O)N12
InChIInChI=1S/C7H7NO3S.HI/c9-5-3-6-8(5)4(7(10)11)1-2-12-6;/h1,6H,2-3H2,(H,10,11);1H/t6-;/m1./s1
InChIKeyLDLOMUGNOOIFNO-FYZOBXCZSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide with MolForge

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Related Compounds

sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
CID 21323920
CID 172796036
CID 172796036
(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88728928
4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18546771
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12941983
(6S)-7-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88611533
(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
potassium;hydride;7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174326654

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide?
The IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide (CID 131713478) is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide.
What is the SMILES notation for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide?
The canonical SMILES for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide is I.O=C(O)C1=CCS[C@@H]2CC(=O)N12.
What is the InChIKey of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide?
The InChIKey is LDLOMUGNOOIFNO-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H7NO3S.HI/c9-5-3-6-8(5)4(7(10)11)1-2-12-6;/h1,6H,2-3H2,(H,10,11);1H/t6-;/m1./s1.
What are the key properties of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide?
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide has a molecular weight of 313.12 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide is sourced from PubChem (CID 131713478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).