5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide

C21H33FN4O3S2 — CID 142150268

IUPAC5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide
SMILESCCC1CN(c2ccc(N3CCN(C)C3=S)c(F)c2)C(=O)O1.CCCOC.CNC=S
InChIInChI=1S/C15H18FN3O2S.C4H10O.C2H5NS/c1-3-11-9-19(15(20)21-11)10-4-5-13(12(16)8-10)18-7-6-17(2)14(18)22;1-3-4-5-2;1-3-2-4/h4-5,8,11H,3,6-7,9H2,1-2H3;3-4H2,1-2H3;2H,1H3,(H,3,4)
InChIKeyFSKOEVKSYNJSDE-UHFFFAOYSA-N
MW472.65 g/mol
LogP3.80
Rot. Bonds6

About 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide

5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide (PubChem CID 142150268) has the molecular formula C21H33FN4O3S2 and a molecular weight of 472.65 g/mol. Its IUPAC name is 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide.

Molecular Properties

Compound Name5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide
PubChem CID142150268
Molecular FormulaC21H33FN4O3S2
Molecular Weight472.65 g/mol
Exact Mass472.20
IUPAC Name5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide
SMILESCCC1CN(c2ccc(N3CCN(C)C3=S)c(F)c2)C(=O)O1.CCCOC.CNC=S
InChIInChI=1S/C15H18FN3O2S.C4H10O.C2H5NS/c1-3-11-9-19(15(20)21-11)10-4-5-13(12(16)8-10)18-7-6-17(2)14(18)22;1-3-4-5-2;1-3-2-4/h4-5,8,11H,3,6-7,9H2,1-2H3;3-4H2,1-2H3;2H,1H3,(H,3,4)
InChIKeyFSKOEVKSYNJSDE-UHFFFAOYSA-N
XLogP3.80
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide with MolForge

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Related Compounds

3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22181779
2-[[(5S)-3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]ethanethial
CID 87824623
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]morpholin-3-one
CID 118177592
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 143914751
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 91137485
3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate
CID 143963383
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
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
[3-[3-fluoro-4-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 18783918
acetaldehyde;3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;ethanol
CID 142224197

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide?
The IUPAC name of 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide (CID 142150268) is 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide.
What is the SMILES notation for 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide?
The canonical SMILES for 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide is CCC1CN(c2ccc(N3CCN(C)C3=S)c(F)c2)C(=O)O1.CCCOC.CNC=S.
What is the InChIKey of 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide?
The InChIKey is FSKOEVKSYNJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S.C4H10O.C2H5NS/c1-3-11-9-19(15(20)21-11)10-4-5-13(12(16)8-10)18-7-6-17(2)14(18)22;1-3-4-5-2;1-3-2-4/h4-5,8,11H,3,6-7,9H2,1-2H3;3-4H2,1-2H3;2H,1H3,(H,3,4).
What are the key properties of 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide?
5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide has a molecular weight of 472.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one;1-methoxypropane;N-methylmethanethioamide is sourced from PubChem (CID 142150268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).