3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C13H13FN2O3S2 — CID 22181707

IUPAC3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CO)CN1c1ccc(N2CCSC2=S)c(F)c1
InChIInChI=1S/C13H13FN2O3S2/c14-10-5-8(16-6-9(7-17)19-12(16)18)1-2-11(10)15-3-4-21-13(15)20/h1-2,5,9,17H,3-4,6-7H2
InChIKeyGSTGCXIFAFUZHT-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.98
Rot. Bonds3

About 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 22181707) has the molecular formula C13H13FN2O3S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID22181707
Molecular FormulaC13H13FN2O3S2
Molecular Weight328.39 g/mol
Exact Mass328.04
IUPAC Name3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CO)CN1c1ccc(N2CCSC2=S)c(F)c1
InChIInChI=1S/C13H13FN2O3S2/c14-10-5-8(16-6-9(7-17)19-12(16)18)1-2-11(10)15-3-4-21-13(15)20/h1-2,5,9,17H,3-4,6-7H2
InChIKeyGSTGCXIFAFUZHT-UHFFFAOYSA-N
XLogP1.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22181779
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196444
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 162135714

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 22181707) is 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1OC(CO)CN1c1ccc(N2CCSC2=S)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is GSTGCXIFAFUZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S2/c14-10-5-8(16-6-9(7-17)19-12(16)18)1-2-11(10)15-3-4-21-13(15)20/h1-2,5,9,17H,3-4,6-7H2.
What are the key properties of 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 328.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22181707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).