1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate

C21H18F2N4O2S — CID 55773756

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
SMILESCSc1nccn1-c1cccc(C(=O)OC(C)c2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C21H18F2N4O2S/c1-13(18-25-16-8-3-4-9-17(16)27(18)20(22)23)29-19(28)14-6-5-7-15(12-14)26-11-10-24-21(26)30-2/h3-13,20H,1-2H3
InChIKeyRGTSQXSAQDAJBV-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.26
Rot. Bonds6

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate (PubChem CID 55773756) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
PubChem CID55773756
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
SMILESCSc1nccn1-c1cccc(C(=O)OC(C)c2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C21H18F2N4O2S/c1-13(18-25-16-8-3-4-9-17(16)27(18)20(22)23)29-19(28)14-6-5-7-15(12-14)26-11-10-24-21(26)30-2/h3-13,20H,1-2H3
InChIKeyRGTSQXSAQDAJBV-UHFFFAOYSA-N
XLogP5.26
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate (CID 55773756) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate is CSc1nccn1-c1cccc(C(=O)OC(C)c2nc3ccccc3n2C(F)F)c1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The InChIKey is RGTSQXSAQDAJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-13(18-25-16-8-3-4-9-17(16)27(18)20(22)23)29-19(28)14-6-5-7-15(12-14)26-11-10-24-21(26)30-2/h3-13,20H,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate has a molecular weight of 428.46 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate is sourced from PubChem (CID 55773756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).