sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H8IN2NaO5S — CID 101186225

IUPACsodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(I)CS(=O)(=O)[C@@H]2/C(=C/c3ccccn3)C(=O)N12.[Na+]
InChIInChI=1S/C13H9IN2O5S.Na/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19;/h1-5,12H,6H2,(H,18,19);/q;+1/p-1/b8-5+;/t12-;/m1./s1
InChIKeyWCMOVGVFWREFBN-UTVAGPCJSA-M
MW454.18 g/mol
LogP-3.54
Rot. Bonds2

About sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 101186225) has the molecular formula C13H8IN2NaO5S and a molecular weight of 454.18 g/mol. Its IUPAC name is sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID101186225
Molecular FormulaC13H8IN2NaO5S
Molecular Weight454.18 g/mol
Exact Mass453.91
IUPAC Namesodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C([O-])C1=C(I)CS(=O)(=O)[C@@H]2/C(=C/c3ccccn3)C(=O)N12.[Na+]
InChIInChI=1S/C13H9IN2O5S.Na/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19;/h1-5,12H,6H2,(H,18,19);/q;+1/p-1/b8-5+;/t12-;/m1./s1
InChIKeyWCMOVGVFWREFBN-UTVAGPCJSA-M
XLogP-3.54
TPSA107.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.18
LogP ≤ 5-3.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91932012
sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101186229
(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91931371
sodium (6S,7Z)-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70128105
disodium;(6R,7E)-3-[(E)-3-(carboxylatomethylamino)-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101186214
(6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91931347
benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11365682
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711
(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624985
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10452186
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580
sodium (2R,3R,6E)-3-[(E)-methoxyiminomethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172971539

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 101186225) is sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C([O-])C1=C(I)CS(=O)(=O)[C@@H]2/C(=C/c3ccccn3)C(=O)N12.[Na+].
What is the InChIKey of sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WCMOVGVFWREFBN-UTVAGPCJSA-M. The full InChI is InChI=1S/C13H9IN2O5S.Na/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19;/h1-5,12H,6H2,(H,18,19);/q;+1/p-1/b8-5+;/t12-;/m1./s1.
What are the key properties of sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 454.18 g/mol, XLogP of -3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7E)-3-iodo-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 101186225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).