sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H11N2NaO7S — CID 44573457

IUPACsodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N(O)C=O)[C@H]2SC1.[Na+]
InChIInChI=1S/C11H12N2O7S.Na/c1-5(15)20-2-6-3-21-10-8(12(19)4-14)9(16)13(10)7(6)11(17)18;/h4,8,10,19H,2-3H2,1H3,(H,17,18);/q;+1/p-1/t8-,10-;/m1./s1
InChIKeySZYLXBCBGQZNBU-GHXDPTCOSA-M
MW338.27 g/mol
LogP-5.31
Rot. Bonds5

About sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 44573457) has the molecular formula C11H11N2NaO7S and a molecular weight of 338.27 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID44573457
Molecular FormulaC11H11N2NaO7S
Molecular Weight338.27 g/mol
Exact Mass338.02
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N(O)C=O)[C@H]2SC1.[Na+]
InChIInChI=1S/C11H12N2O7S.Na/c1-5(15)20-2-6-3-21-10-8(12(19)4-14)9(16)13(10)7(6)11(17)18;/h4,8,10,19H,2-3H2,1H3,(H,17,18);/q;+1/p-1/t8-,10-;/m1./s1
InChIKeySZYLXBCBGQZNBU-GHXDPTCOSA-M
XLogP-5.31
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 5-5.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 44573457) is sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N(O)C=O)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SZYLXBCBGQZNBU-GHXDPTCOSA-M. The full InChI is InChI=1S/C11H12N2O7S.Na/c1-5(15)20-2-6-3-21-10-8(12(19)4-14)9(16)13(10)7(6)11(17)18;/h4,8,10,19H,2-3H2,1H3,(H,17,18);/q;+1/p-1/t8-,10-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 338.27 g/mol, XLogP of -5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-(acetyloxymethyl)-7-[formyl(hydroxy)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 44573457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).