5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole

C25H18N4O2S2 — CID 1477687

IUPAC5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H18N4O2S2/c1-17-23(32-25(28-17)19-8-4-2-5-9-19)22-21(33(30,31)20-10-6-3-7-11-20)16-27-24(29-22)18-12-14-26-15-13-18/h2-16H,1H3
InChIKeySBWTZVRCUMHJBO-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.47
Rot. Bonds5

About 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole

5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole (PubChem CID 1477687) has the molecular formula C25H18N4O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole
PubChem CID1477687
Molecular FormulaC25H18N4O2S2
Molecular Weight470.58 g/mol
Exact Mass470.09
IUPAC Name5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H18N4O2S2/c1-17-23(32-25(28-17)19-8-4-2-5-9-19)22-21(33(30,31)20-10-6-3-7-11-20)16-27-24(29-22)18-12-14-26-15-13-18/h2-16H,1H3
InChIKeySBWTZVRCUMHJBO-UHFFFAOYSA-N
XLogP5.47
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole?
The IUPAC name of 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole (CID 1477687) is 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole is Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole?
The InChIKey is SBWTZVRCUMHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S2/c1-17-23(32-25(28-17)19-8-4-2-5-9-19)22-21(33(30,31)20-10-6-3-7-11-20)16-27-24(29-22)18-12-14-26-15-13-18/h2-16H,1H3.
What are the key properties of 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole?
5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole has a molecular weight of 470.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(benzenesulfonyl)-2-pyridin-4-ylpyrimidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole is sourced from PubChem (CID 1477687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).