ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

C26H23F3N2O3S — CID 46101804

IUPACethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O3S/c1-3-34-24(32)18-10-13-22-21(14-18)30-25(35-16-19-6-4-5-7-23(19)33-2)31(22)15-17-8-11-20(12-9-17)26(27,28)29/h4-14H,3,15-16H2,1-2H3
InChIKeyDJCCLYIXIUBCHL-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.58
Rot. Bonds8

About ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate

ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 46101804) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID46101804
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Nameethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O3S/c1-3-34-24(32)18-10-13-22-21(14-18)30-25(35-16-19-6-4-5-7-23(19)33-2)31(22)15-17-8-11-20(12-9-17)26(27,28)29/h4-14H,3,15-16H2,1-2H3
InChIKeyDJCCLYIXIUBCHL-UHFFFAOYSA-N
XLogP6.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate (CID 46101804) is ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is DJCCLYIXIUBCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-3-34-24(32)18-10-13-22-21(14-18)30-25(35-16-19-6-4-5-7-23(19)33-2)31(22)15-17-8-11-20(12-9-17)26(27,28)29/h4-14H,3,15-16H2,1-2H3.
What are the key properties of ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate?
ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).