About sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23711703) has the molecular formula C13H12NNaO7S
and a molecular weight of 349.30 g/mol. Its IUPAC name is sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
Molecular Properties
| Compound Name | sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
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| PubChem CID | 23711703 |
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| Molecular Formula | C13H12NNaO7S |
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| Molecular Weight | 349.30 g/mol |
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| Exact Mass | 349.02 |
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| IUPAC Name | sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
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| SMILES | COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+] |
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| InChI | InChI=1S/C13H13NO7S.Na/c1-6(15)21-4-7-5-22-12-8(3-9(16)20-2)11(17)14(12)10(7)13(18)19;/h3,12H,4-5H2,1-2H3,(H,18,19);/q;+1/p-1/b8-3-;/t12-;/m1./s1 |
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| InChIKey | GECLWPMCJVNKHU-ZDFSRXSCSA-M |
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| XLogP | -4.43 |
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| TPSA | 113.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 349.30 |
| LogP ≤ 5 | -4.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-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 (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23711703) is sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+].
What is the InChIKey of sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GECLWPMCJVNKHU-ZDFSRXSCSA-M. The full InChI is InChI=1S/C13H13NO7S.Na/c1-6(15)21-4-7-5-22-12-8(3-9(16)20-2)11(17)14(12)10(7)13(18)19;/h3,12H,4-5H2,1-2H3,(H,18,19);/q;+1/p-1/b8-3-;/t12-;/m1./s1.
What are the key properties of sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 349.30 g/mol, XLogP of -4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23711703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).