(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one

C18H18FNO2S — CID 102410494

IUPAC(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
SMILESCSc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2CF)cc1
InChIInChI=1S/C18H18FNO2S/c1-23-15-9-7-14(8-10-15)17-16(11-19)20(18(21)22-17)12-13-5-3-2-4-6-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyOVFSSCVBEQIVHT-IAGOWNOFSA-N
MW331.41 g/mol
LogP4.44
Rot. Bonds5

About (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one

(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one (PubChem CID 102410494) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
PubChem CID102410494
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
SMILESCSc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2CF)cc1
InChIInChI=1S/C18H18FNO2S/c1-23-15-9-7-14(8-10-15)17-16(11-19)20(18(21)22-17)12-13-5-3-2-4-6-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyOVFSSCVBEQIVHT-IAGOWNOFSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzyl-5-methyl-2-(4-methylsulfonylphenyl)-1,3-oxazolidin-4-one
CID 76326472
3-Benzyl-2-(4-methylsulfonylphenyl)-1,3-oxazolidin-4-one
CID 76326473
benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10992327
2-Oxazolidinone, 5-phenyl-3-(phenylmethyl)-
CID 11368793
(4R)-3-benzyl-4-[(S)-hydroxy-(4-methylsulfonylphenyl)methyl]-1,3-oxazolidin-2-one
CID 56594938
(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonyl)phenyl]methyl acetate
CID 56594939
(4R,5S)-3-[(1R,2S)-2-fluorocyclopropyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10913513
(4R,5S)-3-[(1R,2R)-2-fluorocyclopropyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10946420
(4S,5R)-3-acetyl-2,2-dimethyl-4-fluoromethyl-5-[4-(methylsulfonyl)phenyl]-1,3-oxazolidine
CID 11336441
5-(4-Methylthiophenyl)-4-fluoromethyl-oxazolidin-2-one
CID 14597705
(4R,5S)-3-[(1S,2R)-2-fluorocyclopropyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 14919305
(4R,5S)-3-[(1S,2S)-2-fluorocyclopropyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 14919306

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one (CID 102410494) is (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one is CSc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2CF)cc1.
What is the InChIKey of (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
The InChIKey is OVFSSCVBEQIVHT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-23-15-9-7-14(8-10-15)17-16(11-19)20(18(21)22-17)12-13-5-3-2-4-6-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one?
(4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 331.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 102410494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).