N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C16H20FN3O3S2 — CID 87892882

IUPACN-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCSC(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20FN3O3S2/c1-10(24)18-7-12-8-20(16(22)23-12)11-2-3-14(13(17)6-11)19-4-5-25-15(21)9-19/h2-3,6,12,15,21H,4-5,7-9H2,1H3,(H,18,24)/t12-,15?/m0/s1
InChIKeyFHQNYILKMHQFFU-SFVWDYPZSA-N
MW385.49 g/mol
LogP1.96
Rot. Bonds4

About N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 87892882) has the molecular formula C16H20FN3O3S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID87892882
Molecular FormulaC16H20FN3O3S2
Molecular Weight385.49 g/mol
Exact Mass385.09
IUPAC NameN-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCSC(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20FN3O3S2/c1-10(24)18-7-12-8-20(16(22)23-12)11-2-3-14(13(17)6-11)19-4-5-25-15(21)9-19/h2-3,6,12,15,21H,4-5,7-9H2,1H3,(H,18,24)/t12-,15?/m0/s1
InChIKeyFHQNYILKMHQFFU-SFVWDYPZSA-N
XLogP1.96
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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-[[(5S)-3-[3-fluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58781031
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
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-[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
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-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate
CID 161348705
N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 54417779
N-[[3-[3-fluoro-4-[4-(thiophene-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 85041610

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 87892882) is N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCSC(O)C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is FHQNYILKMHQFFU-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H20FN3O3S2/c1-10(24)18-7-12-8-20(16(22)23-12)11-2-3-14(13(17)6-11)19-4-5-25-15(21)9-19/h2-3,6,12,15,21H,4-5,7-9H2,1H3,(H,18,24)/t12-,15?/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 385.49 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 87892882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).