7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole

C29H17N5S2 — CID 126749712

IUPAC7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1cc(-c2ccc3nc4sccn4c3c2)cc(-c2cccc(-c3ccc4nc5sccn5c4c3)n2)c1
InChIInChI=1S/C29H17N5S2/c1-3-18(19-7-9-24-26(16-19)33-11-13-35-28(33)31-24)15-20(4-1)22-5-2-6-23(30-22)21-8-10-25-27(17-21)34-12-14-36-29(34)32-25/h1-17H
InChIKeyIIXCOWGEGTUHRL-UHFFFAOYSA-N
MW499.62 g/mol
LogP7.81
Rot. Bonds3

About 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole

7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 126749712) has the molecular formula C29H17N5S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID126749712
Molecular FormulaC29H17N5S2
Molecular Weight499.62 g/mol
Exact Mass499.09
IUPAC Name7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1cc(-c2ccc3nc4sccn4c3c2)cc(-c2cccc(-c3ccc4nc5sccn5c4c3)n2)c1
InChIInChI=1S/C29H17N5S2/c1-3-18(19-7-9-24-26(16-19)33-11-13-35-28(33)31-24)15-20(4-1)22-5-2-6-23(30-22)21-8-10-25-27(17-21)34-12-14-36-29(34)32-25/h1-17H
InChIKeyIIXCOWGEGTUHRL-UHFFFAOYSA-N
XLogP7.81
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole (CID 126749712) is 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole is c1cc(-c2ccc3nc4sccn4c3c2)cc(-c2cccc(-c3ccc4nc5sccn5c4c3)n2)c1.
What is the InChIKey of 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is IIXCOWGEGTUHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5S2/c1-3-18(19-7-9-24-26(16-19)33-11-13-35-28(33)31-24)15-20(4-1)22-5-2-6-23(30-22)21-8-10-25-27(17-21)34-12-14-36-29(34)32-25/h1-17H.
What are the key properties of 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole?
7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 499.62 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-2-pyridinyl]-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 126749712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).