5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole

C22H16ClFN2O4S2 — CID 54575400

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H16ClFN2O4S2/c1-32(27,28)18-9-7-17(8-10-18)29-13-19-22(31-20-11-4-15(23)12-25-20)30-21(26-19)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3
InChIKeyFLYGDSUDJGXUBM-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.66
Rot. Bonds7

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole (PubChem CID 54575400) has the molecular formula C22H16ClFN2O4S2 and a molecular weight of 490.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
PubChem CID54575400
Molecular FormulaC22H16ClFN2O4S2
Molecular Weight490.97 g/mol
Exact Mass490.02
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H16ClFN2O4S2/c1-32(27,28)18-9-7-17(8-10-18)29-13-19-22(31-20-11-4-15(23)12-25-20)30-21(26-19)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3
InChIKeyFLYGDSUDJGXUBM-UHFFFAOYSA-N
XLogP5.66
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole (CID 54575400) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole is CS(=O)(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
The InChIKey is FLYGDSUDJGXUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S2/c1-32(27,28)18-9-7-17(8-10-18)29-13-19-22(31-20-11-4-15(23)12-25-20)30-21(26-19)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole has a molecular weight of 490.97 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole is sourced from PubChem (CID 54575400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).