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

C18H19ClN4O2S — CID 44662811

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

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride (PubChem CID 44662811) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride
• PubChem CID: 44662811
• Molecular Formula: C18H19ClN4O2S
• Molecular Weight: 390.90 g/mol
• Exact Mass: 390.09
• IUPAC Name: 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride
• SMILES: COc1ccc(-c2c[n+](CC(=O)Nc3nccs3)c3n2CCC3)cc1.[Cl-]
• InChI: InChI=1S/C18H18N4O2S.ClH/c1-24-14-6-4-13(5-7-14)15-11-21(17-3-2-9-22(15)17)12-16(23)20-18-19-8-10-25-18;/h4-8,10-11H,2-3,9,12H2,1H3;1H
• InChIKey: MAXPWQIHANPERR-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.90
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride (CID 44662811) is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride.

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

The canonical SMILES for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride is COc1ccc(-c2c[n+](CC(=O)Nc3nccs3)c3n2CCC3)cc1.[Cl-].

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

The InChIKey is MAXPWQIHANPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.ClH/c1-24-14-6-4-13(5-7-14)15-11-21(17-3-2-9-22(15)17)12-16(23)20-18-19-8-10-25-18;/h4-8,10-11H,2-3,9,12H2,1H3;1H.

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

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride has a molecular weight of 390.90 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-thiazol-2-yl)acetamide chloride is sourced from PubChem (CID 44662811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).