2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

C20H20FN3O2S — CID 170717103

IUPAC2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCc2c(sc3nc(-c4ccc(C5CCCN5)cc4F)cn23)C1
InChIInChI=1S/C20H20FN3O2S/c21-14-8-11(15-2-1-7-22-15)3-5-13(14)16-10-24-17-6-4-12(19(25)26)9-18(17)27-20(24)23-16/h3,5,8,10,12,15,22H,1-2,4,6-7,9H2,(H,25,26)
InChIKeyWAYRZVFYSCWFNV-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.82
Rot. Bonds3

About 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 170717103) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID170717103
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCc2c(sc3nc(-c4ccc(C5CCCN5)cc4F)cn23)C1
InChIInChI=1S/C20H20FN3O2S/c21-14-8-11(15-2-1-7-22-15)3-5-13(14)16-10-24-17-6-4-12(19(25)26)9-18(17)27-20(24)23-16/h3,5,8,10,12,15,22H,1-2,4,6-7,9H2,(H,25,26)
InChIKeyWAYRZVFYSCWFNV-UHFFFAOYSA-N
XLogP3.82
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 170717103) is 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is O=C(O)C1CCc2c(sc3nc(-c4ccc(C5CCCN5)cc4F)cn23)C1.
What is the InChIKey of 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is WAYRZVFYSCWFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-14-8-11(15-2-1-7-22-15)3-5-13(14)16-10-24-17-6-4-12(19(25)26)9-18(17)27-20(24)23-16/h3,5,8,10,12,15,22H,1-2,4,6-7,9H2,(H,25,26).
What are the key properties of 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 170717103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).