3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one

C24H23F2N3O4S — CID 47093668

IUPAC3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCC(=O)N3CCCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-32-18-8-4-16(5-9-18)14-20-22(31)29(17-6-10-19(11-7-17)33-23(25)26)24(27-20)34-15-21(30)28-12-2-3-13-28/h4-11,14,23H,2-3,12-13,15H2,1H3
InChIKeyGMVAZKZHCQGPDC-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.40
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one

3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one (PubChem CID 47093668) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
PubChem CID47093668
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
SMILESCOc1ccc(C=C2N=C(SCC(=O)N3CCCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-32-18-8-4-16(5-9-18)14-20-22(31)29(17-6-10-19(11-7-17)33-23(25)26)24(27-20)34-15-21(30)28-12-2-3-13-28/h4-11,14,23H,2-3,12-13,15H2,1H3
InChIKeyGMVAZKZHCQGPDC-UHFFFAOYSA-N
XLogP4.40
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.40
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)-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-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 2606675
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
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-[(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
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 6393842
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one (CID 47093668) is 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one is COc1ccc(C=C2N=C(SCC(=O)N3CCCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The InChIKey is GMVAZKZHCQGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-32-18-8-4-16(5-9-18)14-20-22(31)29(17-6-10-19(11-7-17)33-23(25)26)24(27-20)34-15-21(30)28-12-2-3-13-28/h4-11,14,23H,2-3,12-13,15H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one has a molecular weight of 487.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one is sourced from PubChem (CID 47093668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).