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

C32H18N8S4 — CID 23399514

IUPAC2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1c(-c2nc3cccnc3s2)c(-c2nc3cccnc3s2)c(C)c(-c2nc3cccnc3s2)c1-c1nc2cccnc2s1
InChIInChI=1S/C32H18N8S4/c1-15-21(29-37-17-7-3-11-33-25(17)41-29)23(31-39-19-9-5-13-35-27(19)43-31)16(2)24(32-40-20-10-6-14-36-28(20)44-32)22(15)30-38-18-8-4-12-34-26(18)42-30/h3-14H,1-2H3
InChIKeyLKILQMBNTWWJEJ-UHFFFAOYSA-N
MW642.82 g/mol
LogP8.99
Rot. Bonds4

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

2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 23399514) has the molecular formula C32H18N8S4 and a molecular weight of 642.82 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID23399514
Molecular FormulaC32H18N8S4
Molecular Weight642.82 g/mol
Exact Mass642.05
IUPAC Name2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1c(-c2nc3cccnc3s2)c(-c2nc3cccnc3s2)c(C)c(-c2nc3cccnc3s2)c1-c1nc2cccnc2s1
InChIInChI=1S/C32H18N8S4/c1-15-21(29-37-17-7-3-11-33-25(17)41-29)23(31-39-19-9-5-13-35-27(19)43-31)16(2)24(32-40-20-10-6-14-36-28(20)44-32)22(15)30-38-18-8-4-12-34-26(18)42-30/h3-14H,1-2H3
InChIKeyLKILQMBNTWWJEJ-UHFFFAOYSA-N
XLogP8.99
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine (CID 23399514) is 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine is Cc1c(-c2nc3cccnc3s2)c(-c2nc3cccnc3s2)c(C)c(-c2nc3cccnc3s2)c1-c1nc2cccnc2s1.
What is the InChIKey of 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is LKILQMBNTWWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8S4/c1-15-21(29-37-17-7-3-11-33-25(17)41-29)23(31-39-19-9-5-13-35-27(19)43-31)16(2)24(32-40-20-10-6-14-36-28(20)44-32)22(15)30-38-18-8-4-12-34-26(18)42-30/h3-14H,1-2H3.
What are the key properties of 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 642.82 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3,4,6-tris([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 23399514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).