5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole

C21H15ClN2O3S2 — CID 44815807

IUPAC5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN2O3S2/c1-29(25,26)17-11-5-14(6-12-17)19-21(28-16-9-7-15(22)8-10-16)27-20(24-19)18-4-2-3-13-23-18/h2-13H,1H3
InChIKeyOZDSXNHOUUQTBS-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.61
Rot. Bonds5

About 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole

5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole (PubChem CID 44815807) has the molecular formula C21H15ClN2O3S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole
PubChem CID44815807
Molecular FormulaC21H15ClN2O3S2
Molecular Weight442.95 g/mol
Exact Mass442.02
IUPAC Name5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN2O3S2/c1-29(25,26)17-11-5-14(6-12-17)19-21(28-16-9-7-15(22)8-10-16)27-20(24-19)18-4-2-3-13-23-18/h2-13H,1H3
InChIKeyOZDSXNHOUUQTBS-UHFFFAOYSA-N
XLogP5.61
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole (CID 44815807) is 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole is CS(=O)(=O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole?
The InChIKey is OZDSXNHOUUQTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S2/c1-29(25,26)17-11-5-14(6-12-17)19-21(28-16-9-7-15(22)8-10-16)27-20(24-19)18-4-2-3-13-23-18/h2-13H,1H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole?
5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole has a molecular weight of 442.95 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole is sourced from PubChem (CID 44815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).