5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole

C16H14F2N3O4S- — CID 57356924

IUPAC5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
SMILESCOc1ccnc(CSc2nc3cc(OC(F)F)ccc3n2[O-])c1OC
InChIInChI=1S/C16H14F2N3O4S/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/h3-7,15H,8H2,1-2H3/q-1
InChIKeyKHIZUYKKUSGFPX-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.69
Rot. Bonds7

About 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole

5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole (PubChem CID 57356924) has the molecular formula C16H14F2N3O4S- and a molecular weight of 382.37 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
PubChem CID57356924
Molecular FormulaC16H14F2N3O4S-
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
SMILESCOc1ccnc(CSc2nc3cc(OC(F)F)ccc3n2[O-])c1OC
InChIInChI=1S/C16H14F2N3O4S/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/h3-7,15H,8H2,1-2H3/q-1
InChIKeyKHIZUYKKUSGFPX-UHFFFAOYSA-N
XLogP3.69
TPSA81.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

5-(difluoromethoxy)-1-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazole
CID 141316488
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxido-1H-benzimidazol-1-ium
CID 57356923
[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
CID 153176364
sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
CID 71736324
2-(4-methylphenyl)sulfonylethyl 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoate
CID 142854180
sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide
CID 45359059
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
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432
2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87489373

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole?
The IUPAC name of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole (CID 57356924) is 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole.
What is the SMILES notation for 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole?
The canonical SMILES for 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole is COc1ccnc(CSc2nc3cc(OC(F)F)ccc3n2[O-])c1OC.
What is the InChIKey of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole?
The InChIKey is KHIZUYKKUSGFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N3O4S/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/h3-7,15H,8H2,1-2H3/q-1.
What are the key properties of 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole?
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole has a molecular weight of 382.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole is sourced from PubChem (CID 57356924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).