[6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

C20H13F5N5O3S+ — CID 69017515

About [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

[6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69017515) has the molecular formula C20H13F5N5O3S+ and a molecular weight of 498.41 g/mol. Its IUPAC name is [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69017515
• Molecular Formula: C20H13F5N5O3S+
• Molecular Weight: 498.41 g/mol
• Exact Mass: 498.07
• IUPAC Name: [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: CN(C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1)c1ccc(F)cc1F
• InChI: InChI=1S/C20H12F5N5O3S/c1-29(15-5-2-10(21)6-12(15)22)19(32)27-11-3-4-13-16(7-11)30(33-18(31)20(23,24)25)17(28-13)14-8-34-9-26-14/h2-9H,1H3,(H,27,32)/p+1
• InChIKey: VMERHOHGDIORQP-UHFFFAOYSA-O
• XLogP: 4.04
• TPSA: 91.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	4.04
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-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 69017515) is [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is CN(C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1)c1ccc(F)cc1F.

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

The InChIKey is VMERHOHGDIORQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12F5N5O3S/c1-29(15-5-2-10(21)6-12(15)22)19(32)27-11-3-4-13-16(7-11)30(33-18(31)20(23,24)25)17(28-13)14-8-34-9-26-14/h2-9H,1H3,(H,27,32)/p+1.

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

[6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 498.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69017515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).