benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

C30H24FNO4S — CID 58510260

IUPACbenzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H](c2ccccc2)OC(=O)[C@@]1(CSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C30H24FNO4S/c31-25-16-18-26(19-17-25)37-21-30(24-14-8-3-9-15-24)28(33)36-27(23-12-6-2-7-13-23)32(30)29(34)35-20-22-10-4-1-5-11-22/h1-19,27H,20-21H2/t27-,30-/m1/s1
InChIKeyBXOFBIJXWYGCDV-POURPWNDSA-N
MW513.59 g/mol
LogP6.71
Rot. Bonds7

About benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58510260) has the molecular formula C30H24FNO4S and a molecular weight of 513.59 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
PubChem CID58510260
Molecular FormulaC30H24FNO4S
Molecular Weight513.59 g/mol
Exact Mass513.14
IUPAC Namebenzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H](c2ccccc2)OC(=O)[C@@]1(CSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C30H24FNO4S/c31-25-16-18-26(19-17-25)37-21-30(24-14-8-3-9-15-24)28(33)36-27(23-12-6-2-7-13-23)32(30)29(34)35-20-22-10-4-1-5-11-22/h1-19,27H,20-21H2/t27-,30-/m1/s1
InChIKeyBXOFBIJXWYGCDV-POURPWNDSA-N
XLogP6.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (CID 58510260) is benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is O=C(OCc1ccccc1)N1[C@@H](c2ccccc2)OC(=O)[C@@]1(CSc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BXOFBIJXWYGCDV-POURPWNDSA-N. The full InChI is InChI=1S/C30H24FNO4S/c31-25-16-18-26(19-17-25)37-21-30(24-14-8-3-9-15-24)28(33)36-27(23-12-6-2-7-13-23)32(30)29(34)35-20-22-10-4-1-5-11-22/h1-19,27H,20-21H2/t27-,30-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58510260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).