3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole

C26H20N4OS — CID 72724923

IUPAC3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole
SMILESCc1cc(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)ccn1
InChIInChI=1S/C26H20N4OS/c1-16-13-19(11-12-27-16)25-28-17(2)26-30(25)23-10-9-21(14-24(23)32-26)31-15-20-8-7-18-5-3-4-6-22(18)29-20/h3-14H,15H2,1-2H3
InChIKeyVFSXDRSRPGCXGA-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.36
Rot. Bonds4

About 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole

3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole (PubChem CID 72724923) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole
PubChem CID72724923
Molecular FormulaC26H20N4OS
Molecular Weight436.54 g/mol
Exact Mass436.14
IUPAC Name3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole
SMILESCc1cc(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)ccn1
InChIInChI=1S/C26H20N4OS/c1-16-13-19(11-12-27-16)25-28-17(2)26-30(25)23-10-9-21(14-24(23)32-26)31-15-20-8-7-18-5-3-4-6-22(18)29-20/h3-14H,15H2,1-2H3
InChIKeyVFSXDRSRPGCXGA-UHFFFAOYSA-N
XLogP6.36
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
The IUPAC name of 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole (CID 72724923) is 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
The canonical SMILES for 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole is Cc1cc(-c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)ccn1.
What is the InChIKey of 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
The InChIKey is VFSXDRSRPGCXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS/c1-16-13-19(11-12-27-16)25-28-17(2)26-30(25)23-10-9-21(14-24(23)32-26)31-15-20-8-7-18-5-3-4-6-22(18)29-20/h3-14H,15H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole has a molecular weight of 436.54 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-4-pyridinyl)-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole is sourced from PubChem (CID 72724923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).