S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate

C14H15FN2O4S — CID 54232423

IUPACS-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate
SMILESCC(=O)N[C@H]1OC(=O)N(c2ccc(SC(C)=O)c(F)c2)C1C
InChIInChI=1S/C14H15FN2O4S/c1-7-13(16-8(2)18)21-14(20)17(7)10-4-5-12(11(15)6-10)22-9(3)19/h4-7,13H,1-3H3,(H,16,18)/t7?,13-/m0/s1
InChIKeyQKEXQSMFQHUCLM-GRSHUZJTSA-N
MW326.35 g/mol
LogP2.27
Rot. Bonds3

About S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate

S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate (PubChem CID 54232423) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate
PubChem CID54232423
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC NameS-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate
SMILESCC(=O)N[C@H]1OC(=O)N(c2ccc(SC(C)=O)c(F)c2)C1C
InChIInChI=1S/C14H15FN2O4S/c1-7-13(16-8(2)18)21-14(20)17(7)10-4-5-12(11(15)6-10)22-9(3)19/h4-7,13H,1-3H3,(H,16,18)/t7?,13-/m0/s1
InChIKeyQKEXQSMFQHUCLM-GRSHUZJTSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 20619473
3-[3-fluoro-4-(2-fluorophenyl)phenyl]-4,5-dimethyl-1,3-oxazolidin-2-one
CID 69047132
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-4-hydroxy-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 170454918
3-(3-fluoro-4-tritylsulfanylphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 141032225
N-[[3-[4-(4-acetyl-2,2,3,3,5,5,6,6-octahydroxypiperazin-1-yl)-3-fluorophenyl]-4,4-dihydroxy-2-oxo-1,3-oxazolidin-5-yl]-dihydroxymethyl]acetamide
CID 143689720
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[3-fluoro-4-[(2S)-3-fluoro-2-methylazetidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70193904
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10904865
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[3-[3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 24715230
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385

Frequently Asked Questions

What is the IUPAC name of S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate?
The IUPAC name of S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate (CID 54232423) is S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate.
What is the SMILES notation for S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate?
The canonical SMILES for S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate is CC(=O)N[C@H]1OC(=O)N(c2ccc(SC(C)=O)c(F)c2)C1C.
What is the InChIKey of S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate?
The InChIKey is QKEXQSMFQHUCLM-GRSHUZJTSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c1-7-13(16-8(2)18)21-14(20)17(7)10-4-5-12(11(15)6-10)22-9(3)19/h4-7,13H,1-3H3,(H,16,18)/t7?,13-/m0/s1.
What are the key properties of S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate?
S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate has a molecular weight of 326.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl] ethanethioate is sourced from PubChem (CID 54232423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).