sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H19N2NaO7S — CID 23672999

IUPACsodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C22H20N2O7S.Na/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15;/h2-10,12,18,20H,11,13H2,1H3,(H,27,28);/q;+1/p-1/b16-12-;/t18-,20+,22-;/m0./s1
InChIKeyMUJKFWBRSHGIHW-UCHZMLBPSA-M
MW478.46 g/mol
LogP-3.27
Rot. Bonds6

About sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23672999) has the molecular formula C22H19N2NaO7S and a molecular weight of 478.46 g/mol. Its IUPAC name is sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23672999
Molecular FormulaC22H19N2NaO7S
Molecular Weight478.46 g/mol
Exact Mass478.08
IUPAC Namesodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C22H20N2O7S.Na/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15;/h2-10,12,18,20H,11,13H2,1H3,(H,27,28);/q;+1/p-1/b16-12-;/t18-,20+,22-;/m0./s1
InChIKeyMUJKFWBRSHGIHW-UCHZMLBPSA-M
XLogP-3.27
TPSA133.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 5-3.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23672999) is sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MUJKFWBRSHGIHW-UCHZMLBPSA-M. The full InChI is InChI=1S/C22H20N2O7S.Na/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15;/h2-10,12,18,20H,11,13H2,1H3,(H,27,28);/q;+1/p-1/b16-12-;/t18-,20+,22-;/m0./s1.
What are the key properties of sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 478.46 g/mol, XLogP of -3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R,5R,6Z)-3-methyl-4,4,7-trioxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23672999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).