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

C20H19N2NaO7S — CID 70128105

IUPACsodium (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
SMILESCC(C)(C)OC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1.[Na+]
InChIInChI=1S/C20H20N2O7S.Na/c1-20(2,3)29-15(23)8-7-12-11-30(27,28)18-14(10-13-6-4-5-9-21-13)17(24)22(18)16(12)19(25)26;/h4-10,18H,11H2,1-3H3,(H,25,26);/q;+1/p-1/b8-7+,14-10-;/t18-;/m0./s1
InChIKeyGLOGMQSCKGKDIQ-CJDPEEJZSA-M
MW454.44 g/mol
LogP-3.03
Rot. Bonds4

About 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

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 (PubChem CID 70128105) has the molecular formula C20H19N2NaO7S and a molecular weight of 454.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID70128105
Molecular FormulaC20H19N2NaO7S
Molecular Weight454.44 g/mol
Exact Mass454.08
IUPAC Namesodium (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
SMILESCC(C)(C)OC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1.[Na+]
InChIInChI=1S/C20H20N2O7S.Na/c1-20(2,3)29-15(23)8-7-12-11-30(27,28)18-14(10-13-6-4-5-9-21-13)17(24)22(18)16(12)19(25)26;/h4-10,18H,11H2,1-3H3,(H,25,26);/q;+1/p-1/b8-7+,14-10-;/t18-;/m0./s1
InChIKeyGLOGMQSCKGKDIQ-CJDPEEJZSA-M
XLogP-3.03
TPSA133.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 5-3.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1.[Na+].
What is the InChIKey of 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?
The InChIKey is GLOGMQSCKGKDIQ-CJDPEEJZSA-M. The full InChI is InChI=1S/C20H20N2O7S.Na/c1-20(2,3)29-15(23)8-7-12-11-30(27,28)18-14(10-13-6-4-5-9-21-13)17(24)22(18)16(12)19(25)26;/h4-10,18H,11H2,1-3H3,(H,25,26);/q;+1/p-1/b8-7+,14-10-;/t18-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 454.44 g/mol, XLogP of -3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70128105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).