ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C21H22F2N2O4S — CID 46101706

IUPACethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2CCOC
InChIInChI=1S/C21H22F2N2O4S/c1-3-28-19(26)14-8-9-17-16(12-14)24-21(25(17)10-11-27-2)30-13-15-6-4-5-7-18(15)29-20(22)23/h4-9,12,20H,3,10-11,13H2,1-2H3
InChIKeyASOBNVSPCDLULC-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.75
Rot. Bonds10

About ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 46101706) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID46101706
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Nameethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2CCOC
InChIInChI=1S/C21H22F2N2O4S/c1-3-28-19(26)14-8-9-17-16(12-14)24-21(25(17)10-11-27-2)30-13-15-6-4-5-7-18(15)29-20(22)23/h4-9,12,20H,3,10-11,13H2,1-2H3
InChIKeyASOBNVSPCDLULC-UHFFFAOYSA-N
XLogP4.75
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 46101706) is ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2CCOC.
What is the InChIKey of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is ASOBNVSPCDLULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-3-28-19(26)14-8-9-17-16(12-14)24-21(25(17)10-11-27-2)30-13-15-6-4-5-7-18(15)29-20(22)23/h4-9,12,20H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).