methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C17H21FN2O6S — CID 91487728

IUPACmethyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21FN2O6S/c1-25-16(21)19-9-13-10-20(17(22)26-13)12-2-3-14(15(18)8-12)11-4-6-27(23,24)7-5-11/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyZPETWVXLAJUMCP-ZDUSSCGKSA-N
MW400.43 g/mol
LogP1.80
Rot. Bonds4

About methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 91487728) has the molecular formula C17H21FN2O6S and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID91487728
Molecular FormulaC17H21FN2O6S
Molecular Weight400.43 g/mol
Exact Mass400.11
IUPAC Namemethyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21FN2O6S/c1-25-16(21)19-9-13-10-20(17(22)26-13)12-2-3-14(15(18)8-12)11-4-6-27(23,24)7-5-11/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyZPETWVXLAJUMCP-ZDUSSCGKSA-N
XLogP1.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
[(5S)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyloxymethyl acetate
CID 69355344
methyl N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 58610310
methyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 70810531
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11238923
N-[[(5S)-3-[3-fluoro-4-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588
methyl N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 140880981
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 20671340
dimethylphosphane;N-[[(5S)-3-[3-fluoro-4-(4-hydroxycyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-(4-oxocyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 161488217
[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate
CID 11203844
N-[[3-[4-(2,2-dioxidooxathian-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22140934

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 91487728) is methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is ZPETWVXLAJUMCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O6S/c1-25-16(21)19-9-13-10-20(17(22)26-13)12-2-3-14(15(18)8-12)11-4-6-27(23,24)7-5-11/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 400.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 91487728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).