(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one

C25H27F2N3O3S — CID 42966839

IUPAC(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one
SMILESCN(C)c1ccc(/C=C2\N=C(SCC3CCCCO3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C25H27F2N3O3S/c1-29(2)18-8-6-17(7-9-18)15-22-23(31)30(19-10-12-20(13-11-19)33-24(26)27)25(28-22)34-16-21-5-3-4-14-32-21/h6-13,15,21,24H,3-5,14,16H2,1-2H3/b22-15-
InChIKeyCWMWJNWNIOPGKB-JCMHNJIXSA-N
MW487.57 g/mol
LogP5.40
Rot. Bonds7

About (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one

(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one (PubChem CID 42966839) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one
PubChem CID42966839
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one
SMILESCN(C)c1ccc(/C=C2\N=C(SCC3CCCCO3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C25H27F2N3O3S/c1-29(2)18-8-6-17(7-9-18)15-22-23(31)30(19-10-12-20(13-11-19)33-24(26)27)25(28-22)34-16-21-5-3-4-14-32-21/h6-13,15,21,24H,3-5,14,16H2,1-2H3/b22-15-
InChIKeyCWMWJNWNIOPGKB-JCMHNJIXSA-N
XLogP5.40
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 39522930
(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 6381865
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 47093668
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
CID 6055178
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
N-butyl-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2126935
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
CID 98418413
(2R)-2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2618816
3-[4-(difluoromethoxy)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 4202237
3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3767852

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one?
The IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one (CID 42966839) is (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one.
What is the SMILES notation for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one?
The canonical SMILES for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one is CN(C)c1ccc(/C=C2\N=C(SCC3CCCCO3)N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one?
The InChIKey is CWMWJNWNIOPGKB-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-29(2)18-8-6-17(7-9-18)15-22-23(31)30(19-10-12-20(13-11-19)33-24(26)27)25(28-22)34-16-21-5-3-4-14-32-21/h6-13,15,21,24H,3-5,14,16H2,1-2H3/b22-15-.
What are the key properties of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one?
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one has a molecular weight of 487.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one is sourced from PubChem (CID 42966839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).