N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C24H22ClFN4OS — CID 12005692

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 12005692) has the molecular formula C24H22ClFN4OS and a molecular weight of 468.99 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 12005692
• Molecular Formula: C24H22ClFN4OS
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.12
• IUPAC Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1.[Cl-]
• InChI: InChI=1S/C24H21FN4OS.ClH/c1-16-4-6-18(7-5-16)21-13-28(23-3-2-12-29(21)23)14-22(30)27-24-26-20(15-31-24)17-8-10-19(25)11-9-17;/h4-11,13,15H,2-3,12,14H2,1H3;1H
• InChIKey: VHZLGMFKFMEISP-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 12005692) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1.[Cl-].

What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

The InChIKey is VHZLGMFKFMEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS.ClH/c1-16-4-6-18(7-5-16)21-13-28(23-3-2-12-29(21)23)14-22(30)27-24-26-20(15-31-24)17-8-10-19(25)11-9-17;/h4-11,13,15H,2-3,12,14H2,1H3;1H.

What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 468.99 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 12005692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).