About disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride (PubChem CID 173419962) has the molecular formula C11H13NNa2O5S2
and a molecular weight of 349.34 g/mol. Its IUPAC name is disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride.
Molecular Properties
| Compound Name | disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride |
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| PubChem CID | 173419962 |
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| Molecular Formula | C11H13NNa2O5S2 |
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| Molecular Weight | 349.34 g/mol |
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| Exact Mass | 349.00 |
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| IUPAC Name | disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride |
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| SMILES | C/C=C1\C(=O)N2C(C(=O)O)=C(SCCC(=O)O)S[C@H]12.[H-].[H-].[Na+].[Na+] |
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| InChI | InChI=1S/C11H11NO5S2.2Na.2H/c1-2-5-8(15)12-7(10(16)17)11(19-9(5)12)18-4-3-6(13)14;;;;/h2,9H,3-4H2,1H3,(H,13,14)(H,16,17);;;;/q;2*+1;2*-1/b5-2+;;;;/t9-;;;;/m1..../s1 |
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| InChIKey | SSUDGVWYSPVVKQ-OWSBCIAISA-N |
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| XLogP | -4.46 |
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| TPSA | 94.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 21 |
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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 | 349.34 |
| LogP ≤ 5 | -4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride with MolForge
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Frequently Asked Questions
What is the IUPAC name of disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
The IUPAC name of disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride (CID 173419962) is disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride.
What is the SMILES notation for disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
The canonical SMILES for disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride is C/C=C1\C(=O)N2C(C(=O)O)=C(SCCC(=O)O)S[C@H]12.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
The InChIKey is SSUDGVWYSPVVKQ-OWSBCIAISA-N. The full InChI is InChI=1S/C11H11NO5S2.2Na.2H/c1-2-5-8(15)12-7(10(16)17)11(19-9(5)12)18-4-3-6(13)14;;;;/h2,9H,3-4H2,1H3,(H,13,14)(H,16,17);;;;/q;2*+1;2*-1/b5-2+;;;;/t9-;;;;/m1..../s1.
What are the key properties of disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride?
disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride has a molecular weight of 349.34 g/mol, XLogP of -4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(5R,6E)-3-(2-carboxyethylsulfanyl)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).