2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole

C35H23N3S — CID 147940482

IUPAC2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc5sc(-c6ccccc6)nc45)n3)cc2)cc1
InChIInChI=1S/C35H23N3S/c1-4-11-24(12-5-1)25-19-21-27(22-20-25)34-36-30(26-13-6-2-7-14-26)23-31(37-34)29-17-10-18-32-33(29)38-35(39-32)28-15-8-3-9-16-28/h1-23H
InChIKeyILQNJGMYWHVVCJ-UHFFFAOYSA-N
MW517.66 g/mol
LogP9.42
Rot. Bonds5

About 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole

2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole (PubChem CID 147940482) has the molecular formula C35H23N3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
PubChem CID147940482
Molecular FormulaC35H23N3S
Molecular Weight517.66 g/mol
Exact Mass517.16
IUPAC Name2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc5sc(-c6ccccc6)nc45)n3)cc2)cc1
InChIInChI=1S/C35H23N3S/c1-4-11-24(12-5-1)25-19-21-27(22-20-25)34-36-30(26-13-6-2-7-14-26)23-31(37-34)29-17-10-18-32-33(29)38-35(39-32)28-15-8-3-9-16-28/h1-23H
InChIKeyILQNJGMYWHVVCJ-UHFFFAOYSA-N
XLogP9.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-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

4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310370
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559
2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 171411875
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-8-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 146964994
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole
CID 153310040
2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 159601324

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole (CID 147940482) is 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc5sc(-c6ccccc6)nc45)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole?
The InChIKey is ILQNJGMYWHVVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3S/c1-4-11-24(12-5-1)25-19-21-27(22-20-25)34-36-30(26-13-6-2-7-14-26)23-31(37-34)29-17-10-18-32-33(29)38-35(39-32)28-15-8-3-9-16-28/h1-23H.
What are the key properties of 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole?
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole has a molecular weight of 517.66 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 147940482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).