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

C11H12F2N2O6S — CID 88500036

IUPAC2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
SMILESO=C1CCC(C(=O)O)(N2OC[C@H](NC(=S)CC(F)F)C2=O)O1
InChIInChI=1S/C11H12F2N2O6S/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)/t5-,11?/m0/s1
InChIKeyCYYHGARTTBHICF-ITZCMCNPSA-N
MW338.29 g/mol
LogP-0.18
Rot. Bonds5

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

2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid (PubChem CID 88500036) has the molecular formula C11H12F2N2O6S and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
PubChem CID88500036
Molecular FormulaC11H12F2N2O6S
Molecular Weight338.29 g/mol
Exact Mass338.04
IUPAC Name2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
SMILESO=C1CCC(C(=O)O)(N2OC[C@H](NC(=S)CC(F)F)C2=O)O1
InChIInChI=1S/C11H12F2N2O6S/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)/t5-,11?/m0/s1
InChIKeyCYYHGARTTBHICF-ITZCMCNPSA-N
XLogP-0.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid (CID 88500036) is 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid is O=C1CCC(C(=O)O)(N2OC[C@H](NC(=S)CC(F)F)C2=O)O1.
What is the InChIKey of 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is CYYHGARTTBHICF-ITZCMCNPSA-N. The full InChI is InChI=1S/C11H12F2N2O6S/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)/t5-,11?/m0/s1.
What are the key properties of 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid?
2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 338.29 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(3,3-difluoropropanethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 88500036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).