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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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
(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
N-(dicyclopropylmethyl)-3-pyridin-2-ylprop-2-enamide
CID 71890538
(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
(Z)-N-[(1-phenylcyclopropyl)methyl]-3-pyridin-2-ylprop-2-enamide
CID 98448468

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).