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

C16H19FN2O5S2-2 — CID 22140934

IUPACN-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(C3CCS([O-])([O-])OC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H21FN2O5S2/c1-10(25)18-7-13-8-19(16(20)24-13)12-2-3-14(15(17)6-12)11-4-5-26(21,22)23-9-11/h2-3,6,11,13,21-22H,4-5,7-9H2,1H3,(H,18,25)/p-2
InChIKeyDRFLGSBOHPVMSG-UHFFFAOYSA-L
MW402.47 g/mol
LogP2.57
Rot. Bonds4

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

N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 22140934) has the molecular formula C16H19FN2O5S2-2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID22140934
Molecular FormulaC16H19FN2O5S2-2
Molecular Weight402.47 g/mol
Exact Mass402.07
IUPAC NameN-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(C3CCS([O-])([O-])OC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H21FN2O5S2/c1-10(25)18-7-13-8-19(16(20)24-13)12-2-3-14(15(17)6-12)11-4-5-26(21,22)23-9-11/h2-3,6,11,13,21-22H,4-5,7-9H2,1H3,(H,18,25)/p-2
InChIKeyDRFLGSBOHPVMSG-UHFFFAOYSA-L
XLogP2.57
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
CID 69355344
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-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
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-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[(5S)-3-[3-fluoro-4-[(1R)-4-hydroxy-3-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91299786
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]ethanethioamide
CID 90729376
N-[[3-[3-fluoro-4-(oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70342294

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 22140934) is N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NCC1CN(c2ccc(C3CCS([O-])([O-])OC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is DRFLGSBOHPVMSG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H21FN2O5S2/c1-10(25)18-7-13-8-19(16(20)24-13)12-2-3-14(15(17)6-12)11-4-5-26(21,22)23-9-11/h2-3,6,11,13,21-22H,4-5,7-9H2,1H3,(H,18,25)/p-2.
What are the key properties of N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 402.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 22140934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).