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

C20H18FN3S — CID 54576963

IUPAC6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESFc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12
InChIInChI=1S/C20H18FN3S/c21-15-8-9-16-18(12-15)25-20-22-19(14-6-2-1-3-7-14)17(24(16)20)13-23-10-4-5-11-23/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyCJUHIFJEEFWCNO-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.95
Rot. Bonds3

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

6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 54576963) has the molecular formula C20H18FN3S and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID54576963
Molecular FormulaC20H18FN3S
Molecular Weight351.45 g/mol
Exact Mass351.12
IUPAC Name6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESFc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12
InChIInChI=1S/C20H18FN3S/c21-15-8-9-16-18(12-15)25-20-22-19(14-6-2-1-3-7-14)17(24(16)20)13-23-10-4-5-11-23/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyCJUHIFJEEFWCNO-UHFFFAOYSA-N
XLogP4.95
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (CID 54576963) is 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is Fc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12.
What is the InChIKey of 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is CJUHIFJEEFWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3S/c21-15-8-9-16-18(12-15)25-20-22-19(14-6-2-1-3-7-14)17(24(16)20)13-23-10-4-5-11-23/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 351.45 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-phenyl-1-(pyrrolidin-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 54576963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).