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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

C18H13N3Na2O8S — CID 101186214

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdisodium;(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
SMILESO=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C\c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIInChI=1S/C18H15N3O8S.2Na/c22-13(20-8-14(23)24)5-4-10-9-30(28,29)17-12(7-11-3-1-2-6-19-11)16(25)21(17)15(10)18(26)27;;/h1-7,17H,8-9H2,(H,20,22)(H,23,24)(H,26,27);;/q;2*+1/p-2/b5-4+,12-7+;;/t17-;;/m1../s1
InChIKeyXLQPBPTUVIHQBM-SOYGADCWSA-L
MW477.36 g/mol
LogP-9.50
Rot. Bonds6

About 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

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 (PubChem CID 101186214) has the molecular formula C18H13N3Na2O8S and a molecular weight of 477.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameDisodium;(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
PubChem CID101186214
Molecular FormulaC18H13N3Na2O8S
Molecular Weight477.36 g/mol
Exact Mass477.02
IUPAC Namedisodium;(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
SMILESO=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C\c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIInChI=1S/C18H15N3O8S.2Na/c22-13(20-8-14(23)24)5-4-10-9-30(28,29)17-12(7-11-3-1-2-6-19-11)16(25)21(17)15(10)18(26)27;;/h1-7,17H,8-9H2,(H,20,22)(H,23,24)(H,26,27);;/q;2*+1/p-2/b5-4+,12-7+;;/t17-;;/m1../s1
InChIKeyXLQPBPTUVIHQBM-SOYGADCWSA-L
XLogP-9.50
TPSA176.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 5-9.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C\c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is XLQPBPTUVIHQBM-SOYGADCWSA-L. The full InChI is InChI=1S/C18H15N3O8S.2Na/c22-13(20-8-14(23)24)5-4-10-9-30(28,29)17-12(7-11-3-1-2-6-19-11)16(25)21(17)15(10)18(26)27;;/h1-7,17H,8-9H2,(H,20,22)(H,23,24)(H,26,27);;/q;2*+1/p-2/b5-4+,12-7+;;/t17-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 477.36 g/mol, XLogP of -9.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101186214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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