ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

C25H21F3N2O2S2 — CID 46101637

IUPACethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(SC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C25H21F3N2O2S2/c1-2-32-23(31)19-11-12-22-21(14-19)29-24(30(22)15-17-7-4-3-5-8-17)33-16-18-9-6-10-20(13-18)34-25(26,27)28/h3-14H,2,15-16H2,1H3
InChIKeyXYXBLASVQGFGKP-UHFFFAOYSA-N
MW502.58 g/mol
LogP7.17
Rot. Bonds8

About ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101637) has the molecular formula C25H21F3N2O2S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101637
Molecular FormulaC25H21F3N2O2S2
Molecular Weight502.58 g/mol
Exact Mass502.10
IUPAC Nameethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cccc(SC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C25H21F3N2O2S2/c1-2-32-23(31)19-11-12-22-21(14-19)29-24(30(22)15-17-7-4-3-5-8-17)33-16-18-9-6-10-20(13-18)34-25(26,27)28/h3-14H,2,15-16H2,1H3
InChIKeyXYXBLASVQGFGKP-UHFFFAOYSA-N
XLogP7.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 1-(pyridin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 24720766
ethyl 1-benzyl-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101486
ethyl 2-[[4-chloro-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101746
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 2-[(3-chlorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
CID 46101819
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101667
ethyl 1-(pyridin-2-ylmethyl)-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 24720773
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (CID 46101637) is ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cccc(SC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is XYXBLASVQGFGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S2/c1-2-32-23(31)19-11-12-22-21(14-19)29-24(30(22)15-17-7-4-3-5-8-17)33-16-18-9-6-10-20(13-18)34-25(26,27)28/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).