N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide

C17H21FN2O4S2 — CID 90729376

IUPACN-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1COC(=O)N1c1ccc(C2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C17H21FN2O4S2/c1-11(25)19-9-14-10-24-17(21)20(14)13-2-3-15(16(18)8-13)12-4-6-26(22,23)7-5-12/h2-3,8,12,14H,4-7,9-10H2,1H3,(H,19,25)
InChIKeyCZCPLWHNKJRYQZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.38
Rot. Bonds4

About N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide

N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide (PubChem CID 90729376) has the molecular formula C17H21FN2O4S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide
PubChem CID90729376
Molecular FormulaC17H21FN2O4S2
Molecular Weight400.50 g/mol
Exact Mass400.09
IUPAC NameN-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1COC(=O)N1c1ccc(C2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C17H21FN2O4S2/c1-11(25)19-9-14-10-24-17(21)20(14)13-2-3-15(16(18)8-13)12-4-6-26(22,23)7-5-12/h2-3,8,12,14H,4-7,9-10H2,1H3,(H,19,25)
InChIKeyCZCPLWHNKJRYQZ-UHFFFAOYSA-N
XLogP2.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide
CID 91420942
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[3-[4-(3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 57179456
N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22140934
N-[[(4S)-3-[4-(2,3-dihydrothiophen-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 54226334
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
N-[[(4S)-3-[3-fluoro-4-(4-nitrosopiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 54525233
N-[[(4S)-3-[3-fluoro-4-[3-(methoxyiminomethyl)pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]acetamide
CID 54238701
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
(5R)-5-[(4,5-dimethyl-4,5-dihydrotriazol-1-yl)methyl]-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 142276602
1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate
CID 11226859
[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
CID 69355344

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide?
The IUPAC name of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide (CID 90729376) is N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide is CC(=S)NCC1COC(=O)N1c1ccc(C2CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide?
The InChIKey is CZCPLWHNKJRYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4S2/c1-11(25)19-9-14-10-24-17(21)20(14)13-2-3-15(16(18)8-13)12-4-6-26(22,23)7-5-12/h2-3,8,12,14H,4-7,9-10H2,1H3,(H,19,25).
What are the key properties of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide?
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide has a molecular weight of 400.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide is sourced from PubChem (CID 90729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).