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

C77H37N17S8 — CID 59866418

IUPAC2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine
SMILESc1cnc2sc(-c3cc(-c4nc5cccnc5s4)cc(-c4cc(-c5cc(-c6nc7cccnc7s6)cc(-c6nc7cccnc7s6)c5)c(-c5cc(-c6nc7cccnc7s6)cc(-c6nc7nccnc7s6)c5)cc4-c4cc(-c5nc6cccnc6s5)cc(-c5nc6cccnc6s5)c4)c3)nc2c1
InChIInChI=1S/C77H37N17S8/c1-8-54-70(79-15-1)95-62(87-54)42-24-38(25-43(32-42)63-88-55-9-2-16-80-71(55)96-63)50-36-52(40-28-46(66-91-58-12-5-19-83-74(58)99-66)34-47(29-40)67-92-59-13-6-20-84-75(59)100-67)53(41-30-48(68-93-60-14-7-21-85-76(60)101-68)35-49(31-41)69-94-61-77(102-69)86-23-22-78-61)37-51(50)39-26-44(64-89-56-10-3-17-81-72(56)97-64)33-45(27-39)65-90-57-11-4-18-82-73(57)98-65/h1-37H
InChIKeyXYWILIBXJFXZHH-UHFFFAOYSA-N
MW1456.80 g/mol
LogP21.12
Rot. Bonds12

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

2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine (PubChem CID 59866418) has the molecular formula C77H37N17S8 and a molecular weight of 1456.80 g/mol. Its IUPAC name is 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine
PubChem CID59866418
Molecular FormulaC77H37N17S8
Molecular Weight1456.80 g/mol
Exact Mass1455.12
IUPAC Name2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine
SMILESc1cnc2sc(-c3cc(-c4nc5cccnc5s4)cc(-c4cc(-c5cc(-c6nc7cccnc7s6)cc(-c6nc7cccnc7s6)c5)c(-c5cc(-c6nc7cccnc7s6)cc(-c6nc7nccnc7s6)c5)cc4-c4cc(-c5nc6cccnc6s5)cc(-c5nc6cccnc6s5)c4)c3)nc2c1
InChIInChI=1S/C77H37N17S8/c1-8-54-70(79-15-1)95-62(87-54)42-24-38(25-43(32-42)63-88-55-9-2-16-80-71(55)96-63)50-36-52(40-28-46(66-91-58-12-5-19-83-74(58)99-66)34-47(29-40)67-92-59-13-6-20-84-75(59)100-67)53(41-30-48(68-93-60-14-7-21-85-76(60)101-68)35-49(31-41)69-94-61-77(102-69)86-23-22-78-61)37-51(50)39-26-44(64-89-56-10-3-17-81-72(56)97-64)33-45(27-39)65-90-57-11-4-18-82-73(57)98-65/h1-37H
InChIKeyXYWILIBXJFXZHH-UHFFFAOYSA-N
XLogP21.12
TPSA219.13 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.80
LogP ≤ 521.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine?
The IUPAC name of 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine (CID 59866418) is 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine.
What is the SMILES notation for 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine?
The canonical SMILES for 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine is c1cnc2sc(-c3cc(-c4nc5cccnc5s4)cc(-c4cc(-c5cc(-c6nc7cccnc7s6)cc(-c6nc7cccnc7s6)c5)c(-c5cc(-c6nc7cccnc7s6)cc(-c6nc7nccnc7s6)c5)cc4-c4cc(-c5nc6cccnc6s5)cc(-c5nc6cccnc6s5)c4)c3)nc2c1.
What is the InChIKey of 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine?
The InChIKey is XYWILIBXJFXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H37N17S8/c1-8-54-70(79-15-1)95-62(87-54)42-24-38(25-43(32-42)63-88-55-9-2-16-80-71(55)96-63)50-36-52(40-28-46(66-91-58-12-5-19-83-74(58)99-66)34-47(29-40)67-92-59-13-6-20-84-75(59)100-67)53(41-30-48(68-93-60-14-7-21-85-76(60)101-68)35-49(31-41)69-94-61-77(102-69)86-23-22-78-61)37-51(50)39-26-44(64-89-56-10-3-17-81-72(56)97-64)33-45(27-39)65-90-57-11-4-18-82-73(57)98-65/h1-37H.
What are the key properties of 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine?
2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine has a molecular weight of 1456.80 g/mol, XLogP of 21.12, 12 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[2,4,5-tris[3,5-bis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[4,5-b]pyrazine is sourced from PubChem (CID 59866418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).