2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile

C20H15F2N3O3S — CID 6055178

IUPAC2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(/C=C2\N=C(SCC#N)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H15F2N3O3S/c1-27-15-6-2-13(3-7-15)12-17-18(26)25(20(24-17)29-11-10-23)14-4-8-16(9-5-14)28-19(21)22/h2-9,12,19H,11H2,1H3/b17-12-
InChIKeyKQAYBIVJHSRIEY-ATVHPVEESA-N
MW415.42 g/mol
LogP4.30
Rot. Bonds6

About 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile

2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile (PubChem CID 6055178) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
PubChem CID6055178
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Name2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(/C=C2\N=C(SCC#N)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H15F2N3O3S/c1-27-15-6-2-13(3-7-15)12-17-18(26)25(20(24-17)29-11-10-23)14-4-8-16(9-5-14)28-19(21)22/h2-9,12,19H,11H2,1H3/b17-12-
InChIKeyKQAYBIVJHSRIEY-ATVHPVEESA-N
XLogP4.30
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one
CID 2416986
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
(5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 2128812
N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2126935
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 5206939
2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 6371389
7-[[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;N,N-dimethylformamide
CID 73243235
(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 39522930
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile (CID 6055178) is 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile is COc1ccc(/C=C2\N=C(SCC#N)N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
The InChIKey is KQAYBIVJHSRIEY-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-27-15-6-2-13(3-7-15)12-17-18(26)25(20(24-17)29-11-10-23)14-4-8-16(9-5-14)28-19(21)22/h2-9,12,19H,11H2,1H3/b17-12-.
What are the key properties of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile has a molecular weight of 415.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 6055178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).