4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid

C24H20FNO4S — CID 66989420

IUPAC4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(c2ccccc2)OC(=O)C1(CSc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C24H20FNO4S/c25-19-11-13-20(14-12-19)31-16-24(15-17-7-3-1-4-8-17)22(27)30-21(26(24)23(28)29)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,28,29)
InChIKeyGYQPHNKUJQQEBF-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.13
Rot. Bonds6

About 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid

4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 66989420) has the molecular formula C24H20FNO4S and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID66989420
Molecular FormulaC24H20FNO4S
Molecular Weight437.49 g/mol
Exact Mass437.11
IUPAC Name4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(c2ccccc2)OC(=O)C1(CSc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C24H20FNO4S/c25-19-11-13-20(14-12-19)31-16-24(15-17-7-3-1-4-8-17)22(27)30-21(26(24)23(28)29)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,28,29)
InChIKeyGYQPHNKUJQQEBF-UHFFFAOYSA-N
XLogP5.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid (CID 66989420) is 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid is O=C(O)N1C(c2ccccc2)OC(=O)C1(CSc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is GYQPHNKUJQQEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4S/c25-19-11-13-20(14-12-19)31-16-24(15-17-7-3-1-4-8-17)22(27)30-21(26(24)23(28)29)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,28,29).
What are the key properties of 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 66989420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).