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

C27H25F2NO4S — CID 91413305

IUPAC[[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)C1OC(c2ccccc2)N(C(C)=O)C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H25F2NO4S/c1-17(31)30-24(15-19-13-21(28)16-22(29)14-19)25(34-26(30)20-9-5-3-6-10-20)27(33-18(2)32)35-23-11-7-4-8-12-23/h3-14,16,24-27H,15H2,1-2H3
InChIKeyFKAGCOQSBXSUCL-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.50
Rot. Bonds7

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

[[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate (PubChem CID 91413305) has the molecular formula C27H25F2NO4S and a molecular weight of 497.56 g/mol. Its IUPAC name is [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate.

Molecular Properties

Compound Name[[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
PubChem CID91413305
Molecular FormulaC27H25F2NO4S
Molecular Weight497.56 g/mol
Exact Mass497.15
IUPAC Name[[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)C1OC(c2ccccc2)N(C(C)=O)C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H25F2NO4S/c1-17(31)30-24(15-19-13-21(28)16-22(29)14-19)25(34-26(30)20-9-5-3-6-10-20)27(33-18(2)32)35-23-11-7-4-8-12-23/h3-14,16,24-27H,15H2,1-2H3
InChIKeyFKAGCOQSBXSUCL-UHFFFAOYSA-N
XLogP5.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate with MolForge

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Related Compounds

(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonyl)phenyl]methyl acetate
CID 56594939
tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25067951
benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 58510291
4-Benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 66989420
Tert-butyl 5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69406047
1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
CID 90699788
[4-[(4-Fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium
CID 91236266
[[4-[(3,5-Difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 143547383
4-[(3,5-Difluorophenyl)methyl]-3-methyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidine
CID 143547389
tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
CID 134872120
tert-butyl (3S,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
CID 134918410
3-[1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 4348286

Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
The IUPAC name of [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate (CID 91413305) is [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate.
What is the SMILES notation for [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
The canonical SMILES for [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate is CC(=O)OC(Sc1ccccc1)C1OC(c2ccccc2)N(C(C)=O)C1Cc1cc(F)cc(F)c1.
What is the InChIKey of [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
The InChIKey is FKAGCOQSBXSUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO4S/c1-17(31)30-24(15-19-13-21(28)16-22(29)14-19)25(34-26(30)20-9-5-3-6-10-20)27(33-18(2)32)35-23-11-7-4-8-12-23/h3-14,16,24-27H,15H2,1-2H3.
What are the key properties of [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
[[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate has a molecular weight of 497.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate is sourced from PubChem (CID 91413305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).