1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone

C25H23F2NO2S — CID 90699788

IUPAC1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1C(c2ccccc2)O[C@H](CSc2ccccc2)[C@@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H23F2NO2S/c1-17(29)28-23(14-18-12-20(26)15-21(27)13-18)24(16-31-22-10-6-3-7-11-22)30-25(28)19-8-4-2-5-9-19/h2-13,15,23-25H,14,16H2,1H3/t23-,24+,25?/m0/s1
InChIKeyVRJSVHYVYDYUDF-ZXABPTRBSA-N
MW439.53 g/mol
LogP5.61
Rot. Bonds6

About 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone

1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone (PubChem CID 90699788) has the molecular formula C25H23F2NO2S and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
PubChem CID90699788
Molecular FormulaC25H23F2NO2S
Molecular Weight439.53 g/mol
Exact Mass439.14
IUPAC Name1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1C(c2ccccc2)O[C@H](CSc2ccccc2)[C@@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H23F2NO2S/c1-17(29)28-23(14-18-12-20(26)15-21(27)13-18)24(16-31-22-10-6-3-7-11-22)30-25(28)19-8-4-2-5-9-19/h2-13,15,23-25H,14,16H2,1H3/t23-,24+,25?/m0/s1
InChIKeyVRJSVHYVYDYUDF-ZXABPTRBSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-((4-Fluorophenyl)thio)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)ethanone
CID 56763888
2-(Phenylmethoxymethyl)-3-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3714690
3-[(3,4-Difluorophenyl)methyl]-2-(phenylmethoxymethyl)-1,3-thiazolidin-4-one
CID 5016060
Benzyl [(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetate
CID 57974088
benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 58510291
1-[(1S,2R)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
CID 59552018
1-[(1S,2S)-2-(4-fluorophenyl)-1-phenyl-2-phenylmethoxyethyl]pyrrolidin-2-one
CID 59552072
1-[(2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]pyrrolidin-2-one
CID 59552143
1-[(1R,2R)-2-(4-fluorophenyl)-1-phenyl-2-phenylmethoxyethyl]pyrrolidin-2-one
CID 59552165
4-Benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 66989420
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(fluoromethylthio)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68719639
Tert-butyl 4-(fluoromethyl)-5-[4-(fluoromethylsulfanyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 77544023

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone (CID 90699788) is 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone is CC(=O)N1C(c2ccccc2)O[C@H](CSc2ccccc2)[C@@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is VRJSVHYVYDYUDF-ZXABPTRBSA-N. The full InChI is InChI=1S/C25H23F2NO2S/c1-17(29)28-23(14-18-12-20(26)15-21(27)13-18)24(16-31-22-10-6-3-7-11-22)30-25(28)19-8-4-2-5-9-19/h2-13,15,23-25H,14,16H2,1H3/t23-,24+,25?/m0/s1.
What are the key properties of 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone?
1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 439.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 90699788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).