2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole

C34H22N6S2 — CID 5207759

IUPAC2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3sc(-c4cn(-c5ccccc5)nc4-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C34H22N6S2/c1-5-13-23(14-6-1)29-27(21-39(37-29)25-17-9-3-10-18-25)31-35-33-34(41-31)36-32(42-33)28-22-40(26-19-11-4-12-20-26)38-30(28)24-15-7-2-8-16-24/h1-22H
InChIKeyJIAYBGWQDKOHCZ-UHFFFAOYSA-N
MW578.73 g/mol
LogP8.79
Rot. Bonds6

About 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 5207759) has the molecular formula C34H22N6S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID5207759
Molecular FormulaC34H22N6S2
Molecular Weight578.73 g/mol
Exact Mass578.13
IUPAC Name2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3sc(-c4cn(-c5ccccc5)nc4-c4ccccc4)nc3s2)cc1
InChIInChI=1S/C34H22N6S2/c1-5-13-23(14-6-1)29-27(21-39(37-29)25-17-9-3-10-18-25)31-35-33-34(41-31)36-32(42-33)28-22-40(26-19-11-4-12-20-26)38-30(28)24-15-7-2-8-16-24/h1-22H
InChIKeyJIAYBGWQDKOHCZ-UHFFFAOYSA-N
XLogP8.79
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 5207759) is 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3sc(-c4cn(-c5ccccc5)nc4-c4ccccc4)nc3s2)cc1.
What is the InChIKey of 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is JIAYBGWQDKOHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N6S2/c1-5-13-23(14-6-1)29-27(21-39(37-29)25-17-9-3-10-18-25)31-35-33-34(41-31)36-32(42-33)28-22-40(26-19-11-4-12-20-26)38-30(28)24-15-7-2-8-16-24/h1-22H.
What are the key properties of 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 578.73 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,3-diphenylpyrazol-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 5207759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).