N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C21H22BrFN4O2S3 — CID 87833738

IUPACN-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4ccc(Br)s4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22BrFN4O2S3/c1-13(30)24-11-15-12-27(21(28)29-15)14-2-3-17(16(23)10-14)25-6-8-26(9-7-25)20(31)18-4-5-19(22)32-18/h2-5,10,15H,6-9,11-12H2,1H3,(H,24,30)
InChIKeyXISVAHCRLFTPSL-UHFFFAOYSA-N
MW557.54 g/mol
LogP4.41
Rot. Bonds5

About N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 87833738) has the molecular formula C21H22BrFN4O2S3 and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID87833738
Molecular FormulaC21H22BrFN4O2S3
Molecular Weight557.54 g/mol
Exact Mass556.01
IUPAC NameN-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4ccc(Br)s4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22BrFN4O2S3/c1-13(30)24-11-15-12-27(21(28)29-15)14-2-3-17(16(23)10-14)25-6-8-26(9-7-25)20(31)18-4-5-19(22)32-18/h2-5,10,15H,6-9,11-12H2,1H3,(H,24,30)
InChIKeyXISVAHCRLFTPSL-UHFFFAOYSA-N
XLogP4.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
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-[[3-[3-fluoro-4-[4-(thiophene-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 85041610
N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10322845
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-[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-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10075151
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87833126
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-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 87833738) is N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4ccc(Br)s4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is XISVAHCRLFTPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2S3/c1-13(30)24-11-15-12-27(21(28)29-15)14-2-3-17(16(23)10-14)25-6-8-26(9-7-25)20(31)18-4-5-19(22)32-18/h2-5,10,15H,6-9,11-12H2,1H3,(H,24,30).
What are the key properties of N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 557.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 87833738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).