4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline

C18H16FN3OS — CID 53494953

IUPAC4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline
SMILESCNc1ccc(-c2cn3c(n2)sc2cc(OCC[18F])ccc23)cc1
InChIInChI=1S/C18H16FN3OS/c1-20-13-4-2-12(3-5-13)15-11-22-16-7-6-14(23-9-8-19)10-17(16)24-18(22)21-15/h2-7,10-11,20H,8-9H2,1H3/i19-1
InChIKeyWWPSVHYBUBUUFS-AWDFDDCISA-N
MW340.41 g/mol
LogP4.61
Rot. Bonds5

About 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline

4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline (PubChem CID 53494953) has the molecular formula C18H16FN3OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline.

Molecular Properties

Compound Name4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline
PubChem CID53494953
Molecular FormulaC18H16FN3OS
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline
SMILESCNc1ccc(-c2cn3c(n2)sc2cc(OCC[18F])ccc23)cc1
InChIInChI=1S/C18H16FN3OS/c1-20-13-4-2-12(3-5-13)15-11-22-16-7-6-14(23-9-8-19)10-17(16)24-18(22)21-15/h2-7,10-11,20H,8-9H2,1H3/i19-1
InChIKeyWWPSVHYBUBUUFS-AWDFDDCISA-N
XLogP4.61
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline?
The IUPAC name of 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline (CID 53494953) is 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline.
What is the SMILES notation for 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline?
The canonical SMILES for 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline is CNc1ccc(-c2cn3c(n2)sc2cc(OCC[18F])ccc23)cc1.
What is the InChIKey of 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline?
The InChIKey is WWPSVHYBUBUUFS-AWDFDDCISA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-20-13-4-2-12(3-5-13)15-11-22-16-7-6-14(23-9-8-19)10-17(16)24-18(22)21-15/h2-7,10-11,20H,8-9H2,1H3/i19-1.
What are the key properties of 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline?
4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline has a molecular weight of 340.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-(18F)fluoroethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methyl(18F)aniline is sourced from PubChem (CID 53494953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).