3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one

C24H27ClN3O3S2+ — CID 23130866

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23130866) has the molecular formula C24H27ClN3O3S2+ and a molecular weight of 505.09 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
• PubChem CID: 23130866
• Molecular Formula: C24H27ClN3O3S2+
• Molecular Weight: 505.09 g/mol
• Exact Mass: 504.12
• IUPAC Name: 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
• SMILES: O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)[N+]1(CC2=CN3CCN=C3S2)CCCCC1
• InChI: InChI=1S/C24H27ClN3O3S2/c25-20-6-4-19-15-22(7-5-18(19)14-20)33(30,31)13-8-23(29)28(11-2-1-3-12-28)17-21-16-27-10-9-26-24(27)32-21/h4-7,14-16H,1-3,8-13,17H2/q+1
• InChIKey: YIZGYRMOAXYVCE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 66.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one (CID 23130866) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one.

What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)[N+]1(CC2=CN3CCN=C3S2)CCCCC1.

What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

The InChIKey is YIZGYRMOAXYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN3O3S2/c25-20-6-4-19-15-22(7-5-18(19)14-20)33(30,31)13-8-23(29)28(11-2-1-3-12-28)17-21-16-27-10-9-26-24(27)32-21/h4-7,14-16H,1-3,8-13,17H2/q+1.

What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one?

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 505.09 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23130866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).