4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline

C19H19FN3OS+ — CID 90878740

IUPAC4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline
SMILESCNc1ccc(C2=C[N+]3(C)C(=N2)Sc2cc(OCCF)ccc23)cc1
InChIInChI=1S/C19H19FN3OS/c1-21-14-5-3-13(4-6-14)16-12-23(2)17-8-7-15(24-10-9-20)11-18(17)25-19(23)22-16/h3-8,11-12,21H,9-10H2,1-2H3/q+1
InChIKeyRAHZDTVKONZBKV-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.49
Rot. Bonds5

About 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline

4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline (PubChem CID 90878740) has the molecular formula C19H19FN3OS+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline
PubChem CID90878740
Molecular FormulaC19H19FN3OS+
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline
SMILESCNc1ccc(C2=C[N+]3(C)C(=N2)Sc2cc(OCCF)ccc23)cc1
InChIInChI=1S/C19H19FN3OS/c1-21-14-5-3-13(4-6-14)16-12-23(2)17-8-7-15(24-10-9-20)11-18(17)25-19(23)22-16/h3-8,11-12,21H,9-10H2,1-2H3/q+1
InChIKeyRAHZDTVKONZBKV-UHFFFAOYSA-N
XLogP4.49
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline?
The IUPAC name of 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline (CID 90878740) is 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline.
What is the SMILES notation for 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline?
The canonical SMILES for 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline is CNc1ccc(C2=C[N+]3(C)C(=N2)Sc2cc(OCCF)ccc23)cc1.
What is the InChIKey of 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline?
The InChIKey is RAHZDTVKONZBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN3OS/c1-21-14-5-3-13(4-6-14)16-12-23(2)17-8-7-15(24-10-9-20)11-18(17)25-19(23)22-16/h3-8,11-12,21H,9-10H2,1-2H3/q+1.
What are the key properties of 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline?
4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline has a molecular weight of 356.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-fluoroethoxy)-9-methylimidazo[2,1-b][1,3]benzothiazol-9-ium-2-yl]-N-methylaniline is sourced from PubChem (CID 90878740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).