2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole

C46H35N5O2S — CID 22032578

IUPAC2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
SMILESCOc1ccc(-c2ccccc2-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)cc1OC
InChIInChI=1S/C46H35N5O2S/c1-52-41-24-22-32(28-42(41)53-2)37-20-12-13-21-38(37)44-39(33-23-25-43-48-29-40(50(43)30-33)45-47-26-27-54-45)31-51(49-44)46(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-31H,1-2H3
InChIKeyAUBMEQATGYYJHJ-UHFFFAOYSA-N
MW721.89 g/mol
LogP10.51
Rot. Bonds10

About 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole

2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole (PubChem CID 22032578) has the molecular formula C46H35N5O2S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
PubChem CID22032578
Molecular FormulaC46H35N5O2S
Molecular Weight721.89 g/mol
Exact Mass721.25
IUPAC Name2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
SMILESCOc1ccc(-c2ccccc2-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)cc1OC
InChIInChI=1S/C46H35N5O2S/c1-52-41-24-22-32(28-42(41)53-2)37-20-12-13-21-38(37)44-39(33-23-25-43-48-29-40(50(43)30-33)45-47-26-27-54-45)31-51(49-44)46(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-31H,1-2H3
InChIKeyAUBMEQATGYYJHJ-UHFFFAOYSA-N
XLogP10.51
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole (CID 22032578) is 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole is COc1ccc(-c2ccccc2-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4nccs4)n3c2)cc1OC.
What is the InChIKey of 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
The InChIKey is AUBMEQATGYYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5O2S/c1-52-41-24-22-32(28-42(41)53-2)37-20-12-13-21-38(37)44-39(33-23-25-43-48-29-40(50(43)30-33)45-47-26-27-54-45)31-51(49-44)46(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-31H,1-2H3.
What are the key properties of 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole has a molecular weight of 721.89 g/mol, XLogP of 10.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-(3,4-dimethoxyphenyl)phenyl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 22032578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).