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

C25H16N4OS2 — CID 126749615

IUPAC1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1csc2nc3ccc(-c4cccc(-c5ccc6nc7sccn7c6c5)c4)cc3n12
InChIInChI=1S/C25H16N4OS2/c1-30-23-14-32-25-27-20-8-6-18(13-22(20)29(23)25)16-4-2-3-15(11-16)17-5-7-19-21(12-17)28-9-10-31-24(28)26-19/h2-14H,1H3
InChIKeyQQISZSCKCQBSSU-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.75
Rot. Bonds3

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

1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 126749615) has the molecular formula C25H16N4OS2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID126749615
Molecular FormulaC25H16N4OS2
Molecular Weight452.56 g/mol
Exact Mass452.08
IUPAC Name1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1csc2nc3ccc(-c4cccc(-c5ccc6nc7sccn7c6c5)c4)cc3n12
InChIInChI=1S/C25H16N4OS2/c1-30-23-14-32-25-27-20-8-6-18(13-22(20)29(23)25)16-4-2-3-15(11-16)17-5-7-19-21(12-17)28-9-10-31-24(28)26-19/h2-14H,1H3
InChIKeyQQISZSCKCQBSSU-UHFFFAOYSA-N
XLogP6.75
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (CID 126749615) is 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is COc1csc2nc3ccc(-c4cccc(-c5ccc6nc7sccn7c6c5)c4)cc3n12.
What is the InChIKey of 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is QQISZSCKCQBSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4OS2/c1-30-23-14-32-25-27-20-8-6-18(13-22(20)29(23)25)16-4-2-3-15(11-16)17-5-7-19-21(12-17)28-9-10-31-24(28)26-19/h2-14H,1H3.
What are the key properties of 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 452.56 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 126749615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).