2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole

C37H25N9S2 — CID 22031727

IUPAC2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncc(-c5nccs5)n4c3)c(-c3ccc(-c4nn[nH]n4)s3)n2)cc1
InChIInChI=1S/C37H25N9S2/c1-4-10-26(11-5-1)37(27-12-6-2-7-13-27,28-14-8-3-9-15-28)46-24-29(34(42-46)31-17-18-32(48-31)35-40-43-44-41-35)25-16-19-33-39-22-30(45(33)23-25)36-38-20-21-47-36/h1-24H,(H,40,41,43,44)
InChIKeyFBUDYJTVWPPINX-UHFFFAOYSA-N
MW659.80 g/mol
LogP8.07
Rot. Bonds8

About 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole

2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole (PubChem CID 22031727) has the molecular formula C37H25N9S2 and a molecular weight of 659.80 g/mol. Its IUPAC name is 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
PubChem CID22031727
Molecular FormulaC37H25N9S2
Molecular Weight659.80 g/mol
Exact Mass659.17
IUPAC Name2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncc(-c5nccs5)n4c3)c(-c3ccc(-c4nn[nH]n4)s3)n2)cc1
InChIInChI=1S/C37H25N9S2/c1-4-10-26(11-5-1)37(27-12-6-2-7-13-27,28-14-8-3-9-15-28)46-24-29(34(42-46)31-17-18-32(48-31)35-40-43-44-41-35)25-16-19-33-39-22-30(45(33)23-25)36-38-20-21-47-36/h1-24H,(H,40,41,43,44)
InChIKeyFBUDYJTVWPPINX-UHFFFAOYSA-N
XLogP8.07
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.80
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole (CID 22031727) is 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole is c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncc(-c5nccs5)n4c3)c(-c3ccc(-c4nn[nH]n4)s3)n2)cc1.
What is the InChIKey of 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
The InChIKey is FBUDYJTVWPPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N9S2/c1-4-10-26(11-5-1)37(27-12-6-2-7-13-27,28-14-8-3-9-15-28)46-24-29(34(42-46)31-17-18-32(48-31)35-40-43-44-41-35)25-16-19-33-39-22-30(45(33)23-25)36-38-20-21-47-36/h1-24H,(H,40,41,43,44).
What are the key properties of 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole?
2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole has a molecular weight of 659.80 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 22031727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).