1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C21H17F3N4OS — CID 41137647

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 41137647) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 41137647
• Molecular Formula: C21H17F3N4OS
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.11
• IUPAC Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C21H17F3N4OS/c22-21(23,24)20-26-13-6-1-3-8-15(13)28(20)12-18(29)27-11-5-9-16(27)19-25-14-7-2-4-10-17(14)30-19/h1-4,6-8,10,16H,5,9,11-12H2/t16-/m0/s1
• InChIKey: GRYHPOZMDJRDHZ-INIZCTEOSA-N
• XLogP: 5.03
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 41137647) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The InChIKey is GRYHPOZMDJRDHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c22-21(23,24)20-26-13-6-1-3-8-15(13)28(20)12-18(29)27-11-5-9-16(27)19-25-14-7-2-4-10-17(14)30-19/h1-4,6-8,10,16H,5,9,11-12H2/t16-/m0/s1.

What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 430.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 41137647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).