(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C20H18F2N2O3S — CID 19545261

IUPAC(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(F)cc3F)c2)NC1=S
InChIInChI=1S/C20H18F2N2O3S/c1-3-24-19(25)16(23-20(24)28)9-12-4-6-17(26-2)13(8-12)11-27-18-7-5-14(21)10-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,28)/b16-9+
InChIKeyKWQHMNLUUSUILW-CXUHLZMHSA-N
MW404.44 g/mol
LogP3.63
Rot. Bonds6

About (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545261) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19545261
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(F)cc3F)c2)NC1=S
InChIInChI=1S/C20H18F2N2O3S/c1-3-24-19(25)16(23-20(24)28)9-12-4-6-17(26-2)13(8-12)11-27-18-7-5-14(21)10-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,28)/b16-9+
InChIKeyKWQHMNLUUSUILW-CXUHLZMHSA-N
XLogP3.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-5-[[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547428
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545317
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547300
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545713
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
(5E)-5-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547010
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546846

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 19545261) is (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(F)cc3F)c2)NC1=S.
What is the InChIKey of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KWQHMNLUUSUILW-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-3-24-19(25)16(23-20(24)28)9-12-4-6-17(26-2)13(8-12)11-27-18-7-5-14(21)10-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,28)/b16-9+.
What are the key properties of (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 404.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).