[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate

C21H17F2N3O3S — CID 24671261

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2ccc(SC(F)F)cc2)N(C)c2ccccc21
InChIInChI=1S/C21H17F2N3O3S/c1-25-16-5-3-4-6-17(16)26(2)19(25)15(11-24)18(27)12-29-20(28)13-7-9-14(10-8-13)30-21(22)23/h3-10,21H,12H2,1-2H3
InChIKeyFKLFQCMIZJYETK-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.05
Rot. Bonds6

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 24671261) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID24671261
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2ccc(SC(F)F)cc2)N(C)c2ccccc21
InChIInChI=1S/C21H17F2N3O3S/c1-25-16-5-3-4-6-17(16)26(2)19(25)15(11-24)18(27)12-29-20(28)13-7-9-14(10-8-13)30-21(22)23/h3-10,21H,12H2,1-2H3
InChIKeyFKLFQCMIZJYETK-UHFFFAOYSA-N
XLogP4.05
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
CID 55547010
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
CID 30700296
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43050957
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 24518914
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
CID 30627947
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
CID 18226656

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate (CID 24671261) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate is CN1C(=C(C#N)C(=O)COC(=O)c2ccc(SC(F)F)cc2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is FKLFQCMIZJYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-25-16-5-3-4-6-17(16)26(2)19(25)15(11-24)18(27)12-29-20(28)13-7-9-14(10-8-13)30-21(22)23/h3-10,21H,12H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 429.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 24671261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).