sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C11H11F2N2NaO6S — CID 88500035

IUPACsodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(C(=O)[O-])(N2OC[C@H](NC(=S)CC(F)F)C2=O)O1.[Na+]
InChIInChI=1S/C11H12F2N2O6S.Na/c12-6(13)3-7(22)14-5-4-20-15(9(5)17)11(10(18)19)2-1-8(16)21-11;/h5-6H,1-4H2,(H,14,22)(H,18,19);/q;+1/p-1/t5-,11?;/m0./s1
InChIKeyYQIYKQVVVODLBP-IXCFPDSISA-M
MW360.27 g/mol
LogP-4.51
Rot. Bonds5

About sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 88500035) has the molecular formula C11H11F2N2NaO6S and a molecular weight of 360.27 g/mol. Its IUPAC name is sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
PubChem CID88500035
Molecular FormulaC11H11F2N2NaO6S
Molecular Weight360.27 g/mol
Exact Mass360.02
IUPAC Namesodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(C(=O)[O-])(N2OC[C@H](NC(=S)CC(F)F)C2=O)O1.[Na+]
InChIInChI=1S/C11H12F2N2O6S.Na/c12-6(13)3-7(22)14-5-4-20-15(9(5)17)11(10(18)19)2-1-8(16)21-11;/h5-6H,1-4H2,(H,14,22)(H,18,19);/q;+1/p-1/t5-,11?;/m0./s1
InChIKeyYQIYKQVVVODLBP-IXCFPDSISA-M
XLogP-4.51
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 5-4.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The IUPAC name of sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 88500035) is sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is O=C1CCC(C(=O)[O-])(N2OC[C@H](NC(=S)CC(F)F)C2=O)O1.[Na+].
What is the InChIKey of sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The InChIKey is YQIYKQVVVODLBP-IXCFPDSISA-M. The full InChI is InChI=1S/C11H12F2N2O6S.Na/c12-6(13)3-7(22)14-5-4-20-15(9(5)17)11(10(18)19)2-1-8(16)21-11;/h5-6H,1-4H2,(H,14,22)(H,18,19);/q;+1/p-1/t5-,11?;/m0./s1.
What are the key properties of sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 360.27 g/mol, XLogP of -4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 88500035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).