5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C23H25FN4OS — CID 167564657

About 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167564657) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• PubChem CID: 167564657
• Molecular Formula: C23H25FN4OS
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.17
• IUPAC Name: 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• SMILES: CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccncc3F)cn12
• InChI: InChI=1S/C23H25FN4OS/c1-3-27(4-2)12-6-5-7-21(29)16-8-9-20-22(13-16)30-23-26-19(15-28(20)23)17-10-11-25-14-18(17)24/h8-11,13-15H,3-7,12H2,1-2H3
• InChIKey: FCSYBFJPGBBJJO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 50.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The IUPAC name of 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167564657) is 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

What is the SMILES notation for 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The canonical SMILES for 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccncc3F)cn12.

What is the InChIKey of 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The InChIKey is FCSYBFJPGBBJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-3-27(4-2)12-6-5-7-21(29)16-8-9-20-22(13-16)30-23-26-19(15-28(20)23)17-10-11-25-14-18(17)24/h8-11,13-15H,3-7,12H2,1-2H3.

What are the key properties of 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 424.55 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167564657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).