4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole

C22H18N2O2S2 — CID 11418329

IUPAC4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccncc2)c1
InChIInChI=1S/C22H18N2O2S2/c1-15-4-3-5-18(14-15)20-21(16-10-12-23-13-11-16)27-22(24-20)17-6-8-19(9-7-17)28(2,25)26/h3-14H,1-2H3
InChIKeyWOZKSDHVBUBBLG-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.25
Rot. Bonds4

About 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole

4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole (PubChem CID 11418329) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole
PubChem CID11418329
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole
SMILESCc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccncc2)c1
InChIInChI=1S/C22H18N2O2S2/c1-15-4-3-5-18(14-15)20-21(16-10-12-23-13-11-16)27-22(24-20)17-6-8-19(9-7-17)28(2,25)26/h3-14H,1-2H3
InChIKeyWOZKSDHVBUBBLG-UHFFFAOYSA-N
XLogP5.25
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole?
The IUPAC name of 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole (CID 11418329) is 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole.
What is the SMILES notation for 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole?
The canonical SMILES for 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole is Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccncc2)c1.
What is the InChIKey of 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole?
The InChIKey is WOZKSDHVBUBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-15-4-3-5-18(14-15)20-21(16-10-12-23-13-11-16)27-22(24-20)17-6-8-19(9-7-17)28(2,25)26/h3-14H,1-2H3.
What are the key properties of 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole?
4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole has a molecular weight of 406.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 11418329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).