2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole

C40H24N4S3 — CID 23432473

IUPAC2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole
SMILESc1ccc(-c2c(-c3ccc(-c4nc5ccccc5s4)nc3)sc(-c3cccc(-c4nc5ccccc5s4)n3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H24N4S3/c1-3-12-25(13-4-1)35-36(26-14-5-2-6-15-26)38(30-18-11-19-32(42-30)40-44-29-17-8-10-21-34(29)46-40)47-37(35)27-22-23-31(41-24-27)39-43-28-16-7-9-20-33(28)45-39/h1-24H
InChIKeyPEAOHFZROKXDEA-UHFFFAOYSA-N
MW656.86 g/mol
LogP11.76
Rot. Bonds6

About 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole

2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole (PubChem CID 23432473) has the molecular formula C40H24N4S3 and a molecular weight of 656.86 g/mol. Its IUPAC name is 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole
PubChem CID23432473
Molecular FormulaC40H24N4S3
Molecular Weight656.86 g/mol
Exact Mass656.12
IUPAC Name2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole
SMILESc1ccc(-c2c(-c3ccc(-c4nc5ccccc5s4)nc3)sc(-c3cccc(-c4nc5ccccc5s4)n3)c2-c2ccccc2)cc1
InChIInChI=1S/C40H24N4S3/c1-3-12-25(13-4-1)35-36(26-14-5-2-6-15-26)38(30-18-11-19-32(42-30)40-44-29-17-8-10-21-34(29)46-40)47-37(35)27-22-23-31(41-24-27)39-43-28-16-7-9-20-33(28)45-39/h1-24H
InChIKeyPEAOHFZROKXDEA-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-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

Related Compounds

2-[5-[6-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
CID 56943829
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
CID 58637268
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148624256
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 58480046

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole (CID 23432473) is 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole is c1ccc(-c2c(-c3ccc(-c4nc5ccccc5s4)nc3)sc(-c3cccc(-c4nc5ccccc5s4)n3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole?
The InChIKey is PEAOHFZROKXDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S3/c1-3-12-25(13-4-1)35-36(26-14-5-2-6-15-26)38(30-18-11-19-32(42-30)40-44-29-17-8-10-21-34(29)46-40)47-37(35)27-22-23-31(41-24-27)39-43-28-16-7-9-20-33(28)45-39/h1-24H.
What are the key properties of 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole?
2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole has a molecular weight of 656.86 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 23432473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).