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

C25H18N4OS — CID 72724856

IUPAC3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole
SMILESCc1nc(-c2ccncc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIInChI=1S/C25H18N4OS/c1-16-25-29(24(27-16)18-10-12-26-13-11-18)22-9-8-20(14-23(22)31-25)30-15-19-7-6-17-4-2-3-5-21(17)28-19/h2-14H,15H2,1H3
InChIKeyIPIHCOBVERUXBV-UHFFFAOYSA-N
MW422.51 g/mol
LogP6.05
Rot. Bonds4

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

3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole (PubChem CID 72724856) has the molecular formula C25H18N4OS and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole
PubChem CID72724856
Molecular FormulaC25H18N4OS
Molecular Weight422.51 g/mol
Exact Mass422.12
IUPAC Name3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole
SMILESCc1nc(-c2ccncc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12
InChIInChI=1S/C25H18N4OS/c1-16-25-29(24(27-16)18-10-12-26-13-11-18)22-9-8-20(14-23(22)31-25)30-15-19-7-6-17-4-2-3-5-21(17)28-19/h2-14H,15H2,1H3
InChIKeyIPIHCOBVERUXBV-UHFFFAOYSA-N
XLogP6.05
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
The IUPAC name of 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole (CID 72724856) is 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
The canonical SMILES for 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole is Cc1nc(-c2ccncc2)n2c1sc1cc(OCc3ccc4ccccc4n3)ccc12.
What is the InChIKey of 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
The InChIKey is IPIHCOBVERUXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4OS/c1-16-25-29(24(27-16)18-10-12-26-13-11-18)22-9-8-20(14-23(22)31-25)30-15-19-7-6-17-4-2-3-5-21(17)28-19/h2-14H,15H2,1H3.
What are the key properties of 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole?
3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole has a molecular weight of 422.51 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyridin-4-yl-6-(quinolin-2-ylmethoxy)imidazo[5,1-b][1,3]benzothiazole is sourced from PubChem (CID 72724856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).