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

C23H21F3N5O3S+ — CID 69017725

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

[6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69017725) has the molecular formula C23H21F3N5O3S+ and a molecular weight of 504.51 g/mol. Its IUPAC name is [6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69017725
• Molecular Formula: C23H21F3N5O3S+
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.13
• IUPAC Name: [6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: CCN(Cc1cccc(C)c1)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1
• InChI: InChI=1S/C23H20F3N5O3S/c1-3-30(11-15-6-4-5-14(2)9-15)22(33)28-16-7-8-17-19(10-16)31(34-21(32)23(24,25)26)20(29-17)18-12-35-13-27-18/h4-10,12-13H,3,11H2,1-2H3,(H,28,33)/p+1
• InChIKey: RKMJCVJGVQLWBN-UHFFFAOYSA-O
• XLogP: 4.46
• TPSA: 91.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.46
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-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 69017725) is [6-[[ethyl-[(3-methylphenyl)methyl]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-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is CCN(Cc1cccc(C)c1)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1.

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

The InChIKey is RKMJCVJGVQLWBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N5O3S/c1-3-30(11-15-6-4-5-14(2)9-15)22(33)28-16-7-8-17-19(10-16)31(34-21(32)23(24,25)26)20(29-17)18-12-35-13-27-18/h4-10,12-13H,3,11H2,1-2H3,(H,28,33)/p+1.

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

[6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 504.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).