5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one

C22H18F4N2O3S — CID 2768388

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)N=C(SCc2cccc(C(F)(F)F)c2)N1CCCF
InChIInChI=1S/C22H18F4N2O3S/c23-7-2-8-28-20(29)17(10-14-5-6-18-19(11-14)31-13-30-18)27-21(28)32-12-15-3-1-4-16(9-15)22(24,25)26/h1,3-6,9-11H,2,7-8,12-13H2
InChIKeyIEFYYNRRQFETOB-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.27
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one (PubChem CID 2768388) has the molecular formula C22H18F4N2O3S and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
PubChem CID2768388
Molecular FormulaC22H18F4N2O3S
Molecular Weight466.46 g/mol
Exact Mass466.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)N=C(SCc2cccc(C(F)(F)F)c2)N1CCCF
InChIInChI=1S/C22H18F4N2O3S/c23-7-2-8-28-20(29)17(10-14-5-6-18-19(11-14)31-13-30-18)27-21(28)32-12-15-3-1-4-16(9-15)22(24,25)26/h1,3-6,9-11H,2,7-8,12-13H2
InChIKeyIEFYYNRRQFETOB-UHFFFAOYSA-N
XLogP5.27
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
CID 25183925
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3397936
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
5-(1,3-benzodioxol-5-ylmethylidene)-2-methylsulfanyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazol-4-one
CID 1474793
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4281706
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87048159
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
CID 31419744

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one (CID 2768388) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is O=C1C(=Cc2ccc3c(c2)OCO3)N=C(SCc2cccc(C(F)(F)F)c2)N1CCCF.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The InChIKey is IEFYYNRRQFETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O3S/c23-7-2-8-28-20(29)17(10-14-5-6-18-19(11-14)31-13-30-18)27-21(28)32-12-15-3-1-4-16(9-15)22(24,25)26/h1,3-6,9-11H,2,7-8,12-13H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one has a molecular weight of 466.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 2768388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).