N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C27H31ClF2N4O4S4 — CID 160802204

IUPACN-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(SCCCl)c(F)c2)C(=O)O1.CSc1ccc(N2C[C@H](CNC(C)=S)OC2=O)cc1F
InChIInChI=1S/C14H16ClFN2O2S2.C13H15FN2O2S2/c1-9(21)17-7-11-8-18(14(19)20-11)10-2-3-13(12(16)6-10)22-5-4-15;1-8(19)15-6-10-7-16(13(17)18-10)9-3-4-12(20-2)11(14)5-9/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,21);3-5,10H,6-7H2,1-2H3,(H,15,19)/t11-;10-/m00/s1
InChIKeySDFOKGJVKNVPIL-LKFRFEGDSA-N
MW677.29 g/mol
LogP6.23
Rot. Bonds10

About N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 160802204) has the molecular formula C27H31ClF2N4O4S4 and a molecular weight of 677.29 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID160802204
Molecular FormulaC27H31ClF2N4O4S4
Molecular Weight677.29 g/mol
Exact Mass676.09
IUPAC NameN-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(SCCCl)c(F)c2)C(=O)O1.CSc1ccc(N2C[C@H](CNC(C)=S)OC2=O)cc1F
InChIInChI=1S/C14H16ClFN2O2S2.C13H15FN2O2S2/c1-9(21)17-7-11-8-18(14(19)20-11)10-2-3-13(12(16)6-10)22-5-4-15;1-8(19)15-6-10-7-16(13(17)18-10)9-3-4-12(20-2)11(14)5-9/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,21);3-5,10H,6-7H2,1-2H3,(H,15,19)/t11-;10-/m00/s1
InChIKeySDFOKGJVKNVPIL-LKFRFEGDSA-N
XLogP6.23
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide with MolForge

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Related Compounds

N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[3-[3-fluoro-4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22966270
N-[[(5S)-3-[3-fluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58781031
N-[[(5S)-3-[3-fluoro-4-(2-sulfanylidene-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58619730
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87892882
N-[[3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22181722
N-[[(5S)-3-[3-fluoro-4-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11189918
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 160802204) is N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(SCCCl)c(F)c2)C(=O)O1.CSc1ccc(N2C[C@H](CNC(C)=S)OC2=O)cc1F.
What is the InChIKey of N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is SDFOKGJVKNVPIL-LKFRFEGDSA-N. The full InChI is InChI=1S/C14H16ClFN2O2S2.C13H15FN2O2S2/c1-9(21)17-7-11-8-18(14(19)20-11)10-2-3-13(12(16)6-10)22-5-4-15;1-8(19)15-6-10-7-16(13(17)18-10)9-3-4-12(20-2)11(14)5-9/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,21);3-5,10H,6-7H2,1-2H3,(H,15,19)/t11-;10-/m00/s1.
What are the key properties of N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 677.29 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(2-chloroethylsulfanyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide;N-[[(5S)-3-(3-fluoro-4-methylsulfanylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 160802204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).