2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine

C42H18N12S6 — CID 59194306

IUPAC2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine
SMILESc1cnc2sc(-c3c(-c4nc5ccncc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1
InChIInChI=1S/C42H18N12S6/c1-6-20-32(44-12-1)56-38(50-20)27-26(37-49-19-11-17-43-18-25(19)55-37)28(39-51-21-7-2-13-45-33(21)57-39)30(41-53-23-9-4-15-47-35(23)59-41)31(42-54-24-10-5-16-48-36(24)60-42)29(27)40-52-22-8-3-14-46-34(22)58-40/h1-18H
InChIKeyBXHXTJBVDUEYJQ-UHFFFAOYSA-N
MW883.09 g/mol
LogP11.72
Rot. Bonds6

About 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine

2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 59194306) has the molecular formula C42H18N12S6 and a molecular weight of 883.09 g/mol. Its IUPAC name is 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine
PubChem CID59194306
Molecular FormulaC42H18N12S6
Molecular Weight883.09 g/mol
Exact Mass882.01
IUPAC Name2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine
SMILESc1cnc2sc(-c3c(-c4nc5ccncc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1
InChIInChI=1S/C42H18N12S6/c1-6-20-32(44-12-1)56-38(50-20)27-26(37-49-19-11-17-43-18-25(19)55-37)28(39-51-21-7-2-13-45-33(21)57-39)30(41-53-23-9-4-15-47-35(23)59-41)31(42-54-24-10-5-16-48-36(24)60-42)29(27)40-52-22-8-3-14-46-34(22)58-40/h1-18H
InChIKeyBXHXTJBVDUEYJQ-UHFFFAOYSA-N
XLogP11.72
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.09
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine (CID 59194306) is 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine is c1cnc2sc(-c3c(-c4nc5ccncc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1.
What is the InChIKey of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is BXHXTJBVDUEYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N12S6/c1-6-20-32(44-12-1)56-38(50-20)27-26(37-49-19-11-17-43-18-25(19)55-37)28(39-51-21-7-2-13-45-33(21)57-39)30(41-53-23-9-4-15-47-35(23)59-41)31(42-54-24-10-5-16-48-36(24)60-42)29(27)40-52-22-8-3-14-46-34(22)58-40/h1-18H.
What are the key properties of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine?
2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 883.09 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 59194306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).