2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine

C42H24N6S3 — CID 59738975

IUPAC2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine
SMILESc1cc(-c2cc(-c3cccc(-c4nc5ncccc5s4)c3)cc(-c3cccc(-c4nc5ncccc5s4)c3)c2)cc(-c2nc3ncccc3s2)c1
InChIInChI=1S/C42H24N6S3/c1-7-25(19-28(10-1)40-46-37-34(49-40)13-4-16-43-37)31-22-32(26-8-2-11-29(20-26)41-47-38-35(50-41)14-5-17-44-38)24-33(23-31)27-9-3-12-30(21-27)42-48-39-36(51-42)15-6-18-45-39/h1-24H
InChIKeyZCHILLBOEZRMDT-UHFFFAOYSA-N
MW708.90 g/mol
LogP11.70
Rot. Bonds6

About 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine

2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 59738975) has the molecular formula C42H24N6S3 and a molecular weight of 708.90 g/mol. Its IUPAC name is 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID59738975
Molecular FormulaC42H24N6S3
Molecular Weight708.90 g/mol
Exact Mass708.12
IUPAC Name2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine
SMILESc1cc(-c2cc(-c3cccc(-c4nc5ncccc5s4)c3)cc(-c3cccc(-c4nc5ncccc5s4)c3)c2)cc(-c2nc3ncccc3s2)c1
InChIInChI=1S/C42H24N6S3/c1-7-25(19-28(10-1)40-46-37-34(49-40)13-4-16-43-37)31-22-32(26-8-2-11-29(20-26)41-47-38-35(50-41)14-5-17-44-38)24-33(23-31)27-9-3-12-30(21-27)42-48-39-36(51-42)15-6-18-45-39/h1-24H
InChIKeyZCHILLBOEZRMDT-UHFFFAOYSA-N
XLogP11.70
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine (CID 59738975) is 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine is c1cc(-c2cc(-c3cccc(-c4nc5ncccc5s4)c3)cc(-c3cccc(-c4nc5ncccc5s4)c3)c2)cc(-c2nc3ncccc3s2)c1.
What is the InChIKey of 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is ZCHILLBOEZRMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S3/c1-7-25(19-28(10-1)40-46-37-34(49-40)13-4-16-43-37)31-22-32(26-8-2-11-29(20-26)41-47-38-35(50-41)14-5-17-44-38)24-33(23-31)27-9-3-12-30(21-27)42-48-39-36(51-42)15-6-18-45-39/h1-24H.
What are the key properties of 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine?
2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 708.90 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis[3-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 59738975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).