5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium

C16H15F2N3O4S — CID 57356923

IUPAC5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
SMILESCOc1ccnc(CSC2=Nc3cc(OC(F)F)ccc3[NH+]2[O-])c1OC
InChIInChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-11(14(13)24-2)8-26-16-20-10-7-9(25-15(17)18)3-4-12(10)21(16)22/h3-7,15,21H,8H2,1-2H3
InChIKeyMYMVTWFTVODSRC-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.65
Rot. Bonds6

About 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium

5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium (PubChem CID 57356923) has the molecular formula C16H15F2N3O4S and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
PubChem CID57356923
Molecular FormulaC16H15F2N3O4S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
SMILESCOc1ccnc(CSC2=Nc3cc(OC(F)F)ccc3[NH+]2[O-])c1OC
InChIInChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-11(14(13)24-2)8-26-16-20-10-7-9(25-15(17)18)3-4-12(10)21(16)22/h3-7,15,21H,8H2,1-2H3
InChIKeyMYMVTWFTVODSRC-UHFFFAOYSA-N
XLogP2.65
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium with MolForge

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Related Compounds

5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
CID 57356924
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
CID 141001044
5-(difluoromethoxy)-1-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazole
CID 141316488
sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
CID 71736324
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide
CID 45359059
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
CID 103173254
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
The IUPAC name of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium (CID 57356923) is 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium.
What is the SMILES notation for 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
The canonical SMILES for 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium is COc1ccnc(CSC2=Nc3cc(OC(F)F)ccc3[NH+]2[O-])c1OC.
What is the InChIKey of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
The InChIKey is MYMVTWFTVODSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-11(14(13)24-2)8-26-16-20-10-7-9(25-15(17)18)3-4-12(10)21(16)22/h3-7,15,21H,8H2,1-2H3.
What are the key properties of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium?
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium has a molecular weight of 383.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium is sourced from PubChem (CID 57356923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).