3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one

C22H20F2N2O5S — CID 4202237

IUPAC3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one
SMILESCCOc1cc(C=C2N=C(SCC(C)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O
InChIInChI=1S/C22H20F2N2O5S/c1-3-30-19-11-14(4-9-18(19)28)10-17-20(29)26(22(25-17)32-12-13(2)27)15-5-7-16(8-6-15)31-21(23)24/h4-11,21,28H,3,12H2,1-2H3
InChIKeyZBLGYSNIUMXXED-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.46
Rot. Bonds8

About 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one

3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one (PubChem CID 4202237) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one
PubChem CID4202237
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one
SMILESCCOc1cc(C=C2N=C(SCC(C)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O
InChIInChI=1S/C22H20F2N2O5S/c1-3-30-19-11-14(4-9-18(19)28)10-17-20(29)26(22(25-17)32-12-13(2)27)15-5-7-16(8-6-15)31-21(23)24/h4-11,21,28H,3,12H2,1-2H3
InChIKeyZBLGYSNIUMXXED-UHFFFAOYSA-N
XLogP4.46
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2126935
(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 39522930
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
CID 6055178
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 1274962
2-[1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 5206939
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
2-[(4E)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 6371389
(5Z)-3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 2128812
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one
CID 2416986

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one (CID 4202237) is 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one is CCOc1cc(C=C2N=C(SCC(C)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one?
The InChIKey is ZBLGYSNIUMXXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-3-30-19-11-14(4-9-18(19)28)10-17-20(29)26(22(25-17)32-12-13(2)27)15-5-7-16(8-6-15)31-21(23)24/h4-11,21,28H,3,12H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one?
3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one has a molecular weight of 462.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one is sourced from PubChem (CID 4202237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).