5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

C23H19NO3S2 — CID 3473272

IUPAC5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCc1ccc(Sc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19NO3S2/c1-16-8-12-19(13-9-16)28-23-22(24-21(27-23)18-6-4-3-5-7-18)29(25,26)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKeyNKKCCNAQMAISMD-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.94
Rot. Bonds5

About 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (PubChem CID 3473272) has the molecular formula C23H19NO3S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
PubChem CID3473272
Molecular FormulaC23H19NO3S2
Molecular Weight421.54 g/mol
Exact Mass421.08
IUPAC Name5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCc1ccc(Sc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19NO3S2/c1-16-8-12-19(13-9-16)28-23-22(24-21(27-23)18-6-4-3-5-7-18)29(25,26)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKeyNKKCCNAQMAISMD-UHFFFAOYSA-N
XLogP5.94
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The IUPAC name of 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (CID 3473272) is 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is Cc1ccc(Sc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The InChIKey is NKKCCNAQMAISMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S2/c1-16-8-12-19(13-9-16)28-23-22(24-21(27-23)18-6-4-3-5-7-18)29(25,26)20-14-10-17(2)11-15-20/h3-15H,1-2H3.
What are the key properties of 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole has a molecular weight of 421.54 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 3473272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).