6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

C21H21N3S — CID 54770913

IUPAC6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESCc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12
InChIInChI=1S/C21H21N3S/c1-15-9-10-17-19(13-15)25-21-22-20(16-7-3-2-4-8-16)18(24(17)21)14-23-11-5-6-12-23/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyHZBSEQJHQHNHPJ-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.12
Rot. Bonds3

About 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 54770913) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID54770913
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESCc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12
InChIInChI=1S/C21H21N3S/c1-15-9-10-17-19(13-15)25-21-22-20(16-7-3-2-4-8-16)18(24(17)21)14-23-11-5-6-12-23/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyHZBSEQJHQHNHPJ-UHFFFAOYSA-N
XLogP5.12
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (CID 54770913) is 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is Cc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12.
What is the InChIKey of 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is HZBSEQJHQHNHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-15-9-10-17-19(13-15)25-21-22-20(16-7-3-2-4-8-16)18(24(17)21)14-23-11-5-6-12-23/h2-4,7-10,13H,5-6,11-12,14H2,1H3.
What are the key properties of 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 347.49 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 54770913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).