About sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate
sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate (PubChem CID 141351732) has the molecular formula C12H16NNaO6S
and a molecular weight of 325.32 g/mol. Its IUPAC name is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate.
Molecular Properties
| Compound Name | sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate |
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| PubChem CID | 141351732 |
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| Molecular Formula | C12H16NNaO6S |
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| Molecular Weight | 325.32 g/mol |
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| Exact Mass | 325.06 |
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| IUPAC Name | sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate |
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| SMILES | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCO3)S[C@H]12.O.[Na+] |
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| InChI | InChI=1S/C12H15NO5S.Na.H2O/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;;/h5-7,11,14H,2-4H2,1H3,(H,16,17);;1H2/q;+1;/p-1/t5-,6?,7+,11-;;/m1../s1 |
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| InChIKey | FHSVCMPZCIOKGW-KJILEIMTSA-M |
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| XLogP | -4.78 |
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| TPSA | 121.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 325.32 |
| LogP ≤ 5 | -4.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate with MolForge
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Frequently Asked Questions
What is the IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
The IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate (CID 141351732) is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate.
What is the SMILES notation for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
The canonical SMILES for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCO3)S[C@H]12.O.[Na+].
What is the InChIKey of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
The InChIKey is FHSVCMPZCIOKGW-KJILEIMTSA-M. The full InChI is InChI=1S/C12H15NO5S.Na.H2O/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;;/h5-7,11,14H,2-4H2,1H3,(H,16,17);;1H2/q;+1;/p-1/t5-,6?,7+,11-;;/m1../s1.
What are the key properties of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate?
sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate has a molecular weight of 325.32 g/mol, XLogP of -4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrate is sourced from PubChem (CID 141351732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).