ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C21H19ClF4N2O3S — CID 46101707

IUPACethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(C(F)(F)F)cc(Cl)c1F)n2CCOC
InChIInChI=1S/C21H19ClF4N2O3S/c1-3-31-19(29)12-4-5-17-16(9-12)27-20(28(17)6-7-30-2)32-11-13-8-14(21(24,25)26)10-15(22)18(13)23/h4-5,8-10H,3,6-7,11H2,1-2H3
InChIKeyJXVXDRCTTQOOPO-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.96
Rot. Bonds8

About ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 46101707) has the molecular formula C21H19ClF4N2O3S and a molecular weight of 490.91 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID46101707
Molecular FormulaC21H19ClF4N2O3S
Molecular Weight490.91 g/mol
Exact Mass490.07
IUPAC Nameethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1cc(C(F)(F)F)cc(Cl)c1F)n2CCOC
InChIInChI=1S/C21H19ClF4N2O3S/c1-3-31-19(29)12-4-5-17-16(9-12)27-20(28(17)6-7-30-2)32-11-13-8-14(21(24,25)26)10-15(22)18(13)23/h4-5,8-10H,3,6-7,11H2,1-2H3
InChIKeyJXVXDRCTTQOOPO-UHFFFAOYSA-N
XLogP5.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 46101707) is ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1cc(C(F)(F)F)cc(Cl)c1F)n2CCOC.
What is the InChIKey of ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is JXVXDRCTTQOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O3S/c1-3-31-19(29)12-4-5-17-16(9-12)27-20(28(17)6-7-30-2)32-11-13-8-14(21(24,25)26)10-15(22)18(13)23/h4-5,8-10H,3,6-7,11H2,1-2H3.
What are the key properties of ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 490.91 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).