1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

C22H20FN3O2S — CID 7016718

IUPAC1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4ccccc4n23)CC1
InChIInChI=1S/C22H20FN3O2S/c23-16-7-5-14(6-8-16)20-18(13-25-11-9-15(10-12-25)21(27)28)26-17-3-1-2-4-19(17)29-22(26)24-20/h1-8,15H,9-13H2,(H,27,28)
InChIKeyXUFWIJPBWQNTOF-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.90
Rot. Bonds4

About 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7016718) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID7016718
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4ccccc4n23)CC1
InChIInChI=1S/C22H20FN3O2S/c23-16-7-5-14(6-8-16)20-18(13-25-11-9-15(10-12-25)21(27)28)26-17-3-1-2-4-19(17)29-22(26)24-20/h1-8,15H,9-13H2,(H,27,28)
InChIKeyXUFWIJPBWQNTOF-UHFFFAOYSA-N
XLogP1.90
TPSA61.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016715
1-[[6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016696
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
CID 6197804
1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione
CID 177498150
[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methanol
CID 15580444
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide
CID 170877242
1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidine-4-carboxylic acid
CID 2759641
4-(1-bromoimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12831516
1-[(5-methyl-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146524
1-[(2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146514
1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7023786
1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7048381

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate (CID 7016718) is 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate is O=C([O-])C1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4ccccc4n23)CC1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is XUFWIJPBWQNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-16-7-5-14(6-8-16)20-18(13-25-11-9-15(10-12-25)21(27)28)26-17-3-1-2-4-19(17)29-22(26)24-20/h1-8,15H,9-13H2,(H,27,28).
What are the key properties of 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7016718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).