[6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

C21H17F3N5O3S+ — CID 69018994

About [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

[6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69018994) has the molecular formula C21H17F3N5O3S+ and a molecular weight of 476.46 g/mol. Its IUPAC name is [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69018994
• Molecular Formula: C21H17F3N5O3S+
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.10
• IUPAC Name: [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(N(C)C(=O)Nc2ccc3[nH]c(-c4cscn4)[n+](OC(=O)C(F)(F)F)c3c2)cc1
• InChI: InChI=1S/C21H16F3N5O3S/c1-12-3-6-14(7-4-12)28(2)20(31)26-13-5-8-15-17(9-13)29(32-19(30)21(22,23)24)18(27-15)16-10-33-11-25-16/h3-11H,1-2H3,(H,26,31)/p+1
• InChIKey: RHTUMJTVSPRTIP-UHFFFAOYSA-O
• XLogP: 4.07
• TPSA: 91.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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 [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 69018994) is [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is Cc1ccc(N(C)C(=O)Nc2ccc3[nH]c(-c4cscn4)[n+](OC(=O)C(F)(F)F)c3c2)cc1.

What is the InChIKey of [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is RHTUMJTVSPRTIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F3N5O3S/c1-12-3-6-14(7-4-12)28(2)20(31)26-13-5-8-15-17(9-13)29(32-19(30)21(22,23)24)18(27-15)16-10-33-11-25-16/h3-11H,1-2H3,(H,26,31)/p+1.

What are the key properties of [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

[6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 476.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[methyl-(4-methylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69018994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).