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

C14H16FN3O3S — CID 22181779

IUPAC3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCN1CCN(c2ccc(N3CC(CO)OC3=O)cc2F)C1=S
InChIInChI=1S/C14H16FN3O3S/c1-16-4-5-17(13(16)22)12-3-2-9(6-11(12)15)18-7-10(8-19)21-14(18)20/h2-3,6,10,19H,4-5,7-8H2,1H3
InChIKeyDZHVONJUCHHDJE-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.18
Rot. Bonds3

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

3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 22181779) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID22181779
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCN1CCN(c2ccc(N3CC(CO)OC3=O)cc2F)C1=S
InChIInChI=1S/C14H16FN3O3S/c1-16-4-5-17(13(16)22)12-3-2-9(6-11(12)15)18-7-10(8-19)21-14(18)20/h2-3,6,10,19H,4-5,7-8H2,1H3
InChIKeyDZHVONJUCHHDJE-UHFFFAOYSA-N
XLogP1.18
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22181707
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333
5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide
CID 142150268
(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
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
(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
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196444
3-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 76556203

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 22181779) is 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is CN1CCN(c2ccc(N3CC(CO)OC3=O)cc2F)C1=S.
What is the InChIKey of 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is DZHVONJUCHHDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-16-4-5-17(13(16)22)12-3-2-9(6-11(12)15)18-7-10(8-19)21-14(18)20/h2-3,6,10,19H,4-5,7-8H2,1H3.
What are the key properties of 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 325.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22181779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).