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

C26H25F2NO3S — CID 143547383

IUPAC[[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)C1OC(c2ccccc2)N(C)C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H25F2NO3S/c1-17(30)31-26(33-22-11-7-4-8-12-22)24-23(15-18-13-20(27)16-21(28)14-18)29(2)25(32-24)19-9-5-3-6-10-19/h3-14,16,23-26H,15H2,1-2H3
InChIKeyRZEPLBYCEUHIRB-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.59
Rot. Bonds7

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

[[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate (PubChem CID 143547383) has the molecular formula C26H25F2NO3S and a molecular weight of 469.55 g/mol. Its IUPAC name is [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate.

Molecular Properties

Compound Name[[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
PubChem CID143547383
Molecular FormulaC26H25F2NO3S
Molecular Weight469.55 g/mol
Exact Mass469.15
IUPAC Name[[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)C1OC(c2ccccc2)N(C)C1Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H25F2NO3S/c1-17(30)31-26(33-22-11-7-4-8-12-22)24-23(15-18-13-20(27)16-21(28)14-18)29(2)25(32-24)19-9-5-3-6-10-19/h3-14,16,23-26H,15H2,1-2H3
InChIKeyRZEPLBYCEUHIRB-UHFFFAOYSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.59
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 [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate with MolForge

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Related Compounds

tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25067951
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
[[3-Acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 91413305
4-[(3,5-Difluorophenyl)methyl]-3-methyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidine
CID 143547389
3-[1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 5157707
(4R,5S)-3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 23738318
(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 102410494
[(7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 58965427
[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 91311273
1-[(2R,4R)-4-benzyl-2-phenyl-1,3-oxazolidin-3-yl]-2-phenylsulfanylethanone
CID 140462417

Frequently Asked Questions

What is the IUPAC name of [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
The IUPAC name of [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate (CID 143547383) is [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate.
What is the SMILES notation for [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
The canonical SMILES for [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate is CC(=O)OC(Sc1ccccc1)C1OC(c2ccccc2)N(C)C1Cc1cc(F)cc(F)c1.
What is the InChIKey of [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
The InChIKey is RZEPLBYCEUHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3S/c1-17(30)31-26(33-22-11-7-4-8-12-22)24-23(15-18-13-20(27)16-21(28)14-18)29(2)25(32-24)19-9-5-3-6-10-19/h3-14,16,23-26H,15H2,1-2H3.
What are the key properties of [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate?
[[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate has a molecular weight of 469.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3,5-difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate is sourced from PubChem (CID 143547383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).