4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole

C46H36N2S — CID 145437093

IUPAC4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
SMILESCCc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(CC)cc5)c4)c4nc(-c5ccc(-c6cccnc6)cc5)sc4c3)c2)cc1
InChIInChI=1S/C46H36N2S/c1-3-31-13-17-33(18-14-31)37-8-5-10-39(26-37)42-28-43(40-11-6-9-38(27-40)34-19-15-32(4-2)16-20-34)45-44(29-42)49-46(48-45)36-23-21-35(22-24-36)41-12-7-25-47-30-41/h5-30H,3-4H2,1-2H3
InChIKeyXRYKHQZKAWXTPC-UHFFFAOYSA-N
MW648.88 g/mol
LogP12.82
Rot. Bonds8

About 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole

4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole (PubChem CID 145437093) has the molecular formula C46H36N2S and a molecular weight of 648.88 g/mol. Its IUPAC name is 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
PubChem CID145437093
Molecular FormulaC46H36N2S
Molecular Weight648.88 g/mol
Exact Mass648.26
IUPAC Name4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
SMILESCCc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(CC)cc5)c4)c4nc(-c5ccc(-c6cccnc6)cc5)sc4c3)c2)cc1
InChIInChI=1S/C46H36N2S/c1-3-31-13-17-33(18-14-31)37-8-5-10-39(26-37)42-28-43(40-11-6-9-38(27-40)34-19-15-32(4-2)16-20-34)45-44(29-42)49-46(48-45)36-23-21-35(22-24-36)41-12-7-25-47-30-41/h5-30H,3-4H2,1-2H3
InChIKeyXRYKHQZKAWXTPC-UHFFFAOYSA-N
XLogP12.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 176760162
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-pyridin-3-yl-1,3-benzothiazole
CID 153310259
2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 58480046
4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 137473715
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
3-[4-[7-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-2-yl]phenyl]pyridine
CID 88554561
2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole
CID 145437030
6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 125469311
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole (CID 145437093) is 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole is CCc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(CC)cc5)c4)c4nc(-c5ccc(-c6cccnc6)cc5)sc4c3)c2)cc1.
What is the InChIKey of 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole?
The InChIKey is XRYKHQZKAWXTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2S/c1-3-31-13-17-33(18-14-31)37-8-5-10-39(26-37)42-28-43(40-11-6-9-38(27-40)34-19-15-32(4-2)16-20-34)45-44(29-42)49-46(48-45)36-23-21-35(22-24-36)41-12-7-25-47-30-41/h5-30H,3-4H2,1-2H3.
What are the key properties of 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole?
4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole has a molecular weight of 648.88 g/mol, XLogP of 12.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 145437093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).