2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole

C116H74N16S3 — CID 158322433

IUPAC2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc5ccccc5s4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccnc4)cc(-c4cccnc4)c3-c3nc4ccccc4s3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccnc4)ccc3-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C45H29N5S.C38H24N6S.C33H21N5S/c1-2-12-44-43(11-1)50-45(51-44)42-24-40(38-19-34(30-7-3-13-46-26-30)17-35(20-38)31-8-4-14-47-27-31)23-41(25-42)39-21-36(32-9-5-15-48-28-32)18-37(22-39)33-10-6-16-49-29-33;1-2-12-35-33(11-1)44-38(45-35)36-32(27-9-5-15-41-23-27)20-34(28-10-6-16-42-24-28)43-37(36)31-18-29(25-7-3-13-39-21-25)17-30(19-31)26-8-4-14-40-22-26;1-2-10-31-30(9-1)38-33(39-31)28-11-12-29(24-8-5-15-36-21-24)37-32(28)27-17-25(22-6-3-13-34-19-22)16-26(18-27)23-7-4-14-35-20-23/h1-29H;1-24H;1-21H
InChIKeyGOZYWOGTDUOICX-UHFFFAOYSA-N
MW1788.18 g/mol
LogP29.03
Rot. Bonds18

About 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole

2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole (PubChem CID 158322433) has the molecular formula C116H74N16S3 and a molecular weight of 1788.18 g/mol. Its IUPAC name is 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole
PubChem CID158322433
Molecular FormulaC116H74N16S3
Molecular Weight1788.18 g/mol
Exact Mass1786.54
IUPAC Name2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc5ccccc5s4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccnc4)cc(-c4cccnc4)c3-c3nc4ccccc4s3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccnc4)ccc3-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C45H29N5S.C38H24N6S.C33H21N5S/c1-2-12-44-43(11-1)50-45(51-44)42-24-40(38-19-34(30-7-3-13-46-26-30)17-35(20-38)31-8-4-14-47-27-31)23-41(25-42)39-21-36(32-9-5-15-48-28-32)18-37(22-39)33-10-6-16-49-29-33;1-2-12-35-33(11-1)44-38(45-35)36-32(27-9-5-15-41-23-27)20-34(28-10-6-16-42-24-28)43-37(36)31-18-29(25-7-3-13-39-21-25)17-30(19-31)26-8-4-14-40-22-26;1-2-10-31-30(9-1)38-33(39-31)28-11-12-29(24-8-5-15-36-21-24)37-32(28)27-17-25(22-6-3-13-34-19-22)16-26(18-27)23-7-4-14-35-20-23/h1-29H;1-24H;1-21H
InChIKeyGOZYWOGTDUOICX-UHFFFAOYSA-N
XLogP29.03
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.18
LogP ≤ 529.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole (CID 158322433) is 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole is c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc5ccccc5s4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccnc4)cc(-c4cccnc4)c3-c3nc4ccccc4s3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc(-c4cccnc4)ccc3-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is GOZYWOGTDUOICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5S.C38H24N6S.C33H21N5S/c1-2-12-44-43(11-1)50-45(51-44)42-24-40(38-19-34(30-7-3-13-46-26-30)17-35(20-38)31-8-4-14-47-27-31)23-41(25-42)39-21-36(32-9-5-15-48-28-32)18-37(22-39)33-10-6-16-49-29-33;1-2-12-35-33(11-1)44-38(45-35)36-32(27-9-5-15-41-23-27)20-34(28-10-6-16-42-24-28)43-37(36)31-18-29(25-7-3-13-39-21-25)17-30(19-31)26-8-4-14-40-22-26;1-2-10-31-30(9-1)38-33(39-31)28-11-12-29(24-8-5-15-36-21-24)37-32(28)27-17-25(22-6-3-13-34-19-22)16-26(18-27)23-7-4-14-35-20-23/h1-29H;1-24H;1-21H.
What are the key properties of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole?
2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 1788.18 g/mol, XLogP of 29.03, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-4,6-dipyridin-3-yl-3-pyridinyl]-1,3-benzothiazole;2-[2-(3,5-dipyridin-3-ylphenyl)-6-pyridin-3-yl-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 158322433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).