1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate

C19H18F2N2O3S — CID 55380808

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OC(C)c2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C19H18F2N2O3S/c1-12(18-22-15-5-3-4-6-16(15)23(18)19(20)21)26-17(24)11-27-14-9-7-13(25-2)8-10-14/h3-10,12,19H,11H2,1-2H3
InChIKeyQYJKUTRAIHJTHF-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.84
Rot. Bonds7

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 55380808) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID55380808
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OC(C)c2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C19H18F2N2O3S/c1-12(18-22-15-5-3-4-6-16(15)23(18)19(20)21)26-17(24)11-27-14-9-7-13(25-2)8-10-14/h3-10,12,19H,11H2,1-2H3
InChIKeyQYJKUTRAIHJTHF-UHFFFAOYSA-N
XLogP4.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[4-(trifluoromethoxy)phenyl]acetate
CID 55756648
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55369561
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-oxoquinazolin-3-yl)acetate
CID 78799129
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55369618
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
CID 166323021

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate (CID 55380808) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OC(C)c2nc3ccccc3n2C(F)F)cc1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is QYJKUTRAIHJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-12(18-22-15-5-3-4-6-16(15)23(18)19(20)21)26-17(24)11-27-14-9-7-13(25-2)8-10-14/h3-10,12,19H,11H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 392.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 55380808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).