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

C20H19N3S — CID 54770912

IUPAC2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2nc3sc4ccccc4n3c2CN2CCCC2)cc1
InChIInChI=1S/C20H19N3S/c1-2-8-15(9-3-1)19-17(14-22-12-6-7-13-22)23-16-10-4-5-11-18(16)24-20(23)21-19/h1-5,8-11H,6-7,12-14H2
InChIKeyQJPBAWJEAJFWEX-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.81
Rot. Bonds3

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

2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 54770912) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID54770912
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2nc3sc4ccccc4n3c2CN2CCCC2)cc1
InChIInChI=1S/C20H19N3S/c1-2-8-15(9-3-1)19-17(14-22-12-6-7-13-22)23-16-10-4-5-11-18(16)24-20(23)21-19/h1-5,8-11H,6-7,12-14H2
InChIKeyQJPBAWJEAJFWEX-UHFFFAOYSA-N
XLogP4.81
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (CID 54770912) is 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is c1ccc(-c2nc3sc4ccccc4n3c2CN2CCCC2)cc1.
What is the InChIKey of 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is QJPBAWJEAJFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S/c1-2-8-15(9-3-1)19-17(14-22-12-6-7-13-22)23-16-10-4-5-11-18(16)24-20(23)21-19/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 333.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 54770912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).