2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol

C21H21F3N2O3S — CID 51124218

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO=S1(=O)CCC(Cc2nc3ccccc3n2CC(O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H21F3N2O3S/c22-21(23,24)16-6-2-1-5-15(16)19(27)12-26-18-8-4-3-7-17(18)25-20(26)11-14-9-10-30(28,29)13-14/h1-8,14,19,27H,9-13H2
InChIKeyPJLMCMOPZZEENE-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol

2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 51124218) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID51124218
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO=S1(=O)CCC(Cc2nc3ccccc3n2CC(O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H21F3N2O3S/c22-21(23,24)16-6-2-1-5-15(16)19(27)12-26-18-8-4-3-7-17(18)25-20(26)11-14-9-10-30(28,29)13-14/h1-8,14,19,27H,9-13H2
InChIKeyPJLMCMOPZZEENE-UHFFFAOYSA-N
XLogP3.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol (CID 51124218) is 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol is O=S1(=O)CCC(Cc2nc3ccccc3n2CC(O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is PJLMCMOPZZEENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c22-21(23,24)16-6-2-1-5-15(16)19(27)12-26-18-8-4-3-7-17(18)25-20(26)11-14-9-10-30(28,29)13-14/h1-8,14,19,27H,9-13H2.
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 438.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 51124218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).