disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid

C16H16N2Na2O10S+2 — CID 19869025

IUPACdisodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid
SMILESO=C1CCC(C(=O)ON2OCC(NC(=O)C(c3ccccc3)S(=O)(=O)O)C2=O)O1.[Na+].[Na+]
InChIInChI=1S/C16H16N2O10S.2Na/c19-12-7-6-11(27-12)16(22)28-18-15(21)10(8-26-18)17-14(20)13(29(23,24)25)9-4-2-1-3-5-9;;/h1-5,10-11,13H,6-8H2,(H,17,20)(H,23,24,25);;/q;2*+1
InChIKeyDLVBDTWNCKLMKV-UHFFFAOYSA-N
MW474.36 g/mol
LogP-6.95
Rot. Bonds6

About disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid

disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid (PubChem CID 19869025) has the molecular formula C16H16N2Na2O10S+2 and a molecular weight of 474.36 g/mol. Its IUPAC name is disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid.

Molecular Properties

Compound Namedisodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid
PubChem CID19869025
Molecular FormulaC16H16N2Na2O10S+2
Molecular Weight474.36 g/mol
Exact Mass474.03
IUPAC Namedisodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid
SMILESO=C1CCC(C(=O)ON2OCC(NC(=O)C(c3ccccc3)S(=O)(=O)O)C2=O)O1.[Na+].[Na+]
InChIInChI=1S/C16H16N2O10S.2Na/c19-12-7-6-11(27-12)16(22)28-18-15(21)10(8-26-18)17-14(20)13(29(23,24)25)9-4-2-1-3-5-9;;/h1-5,10-11,13H,6-8H2,(H,17,20)(H,23,24,25);;/q;2*+1
InChIKeyDLVBDTWNCKLMKV-UHFFFAOYSA-N
XLogP-6.95
TPSA165.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 5-6.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-oxo-3-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-2-phenylpropanoic acid
CID 19869068
[(4R)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57324356
[(4S)-4-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57290235
[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57117343
[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57189884
2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid
CID 23317260
ethoxy-[[5-[2-oxo-2-[[(4S)-3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]ethyl]sulfanyltetrazol-1-yl]methyl]phosphinic acid
CID 18637585
(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 88733862
methyl 5-oxooxolane-2-carboxylate
CID 558879
(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 59317640
sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70392266
(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54390941

Frequently Asked Questions

What is the IUPAC name of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
The IUPAC name of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid (CID 19869025) is disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid.
What is the SMILES notation for disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
The canonical SMILES for disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid is O=C1CCC(C(=O)ON2OCC(NC(=O)C(c3ccccc3)S(=O)(=O)O)C2=O)O1.[Na+].[Na+].
What is the InChIKey of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
The InChIKey is DLVBDTWNCKLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O10S.2Na/c19-12-7-6-11(27-12)16(22)28-18-15(21)10(8-26-18)17-14(20)13(29(23,24)25)9-4-2-1-3-5-9;;/h1-5,10-11,13H,6-8H2,(H,17,20)(H,23,24,25);;/q;2*+1.
What are the key properties of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid has a molecular weight of 474.36 g/mol, XLogP of -6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid is sourced from PubChem (CID 19869025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).