(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C20H16F4N2O3S — CID 19581052

IUPAC(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1COCC(F)(F)F
InChIInChI=1S/C20H16F4N2O3S/c1-28-17-7-2-12(8-13(17)10-29-11-20(22,23)24)9-16-18(27)26(19(30)25-16)15-5-3-14(21)4-6-15/h2-9H,10-11H2,1H3,(H,25,30)/b16-9-
InChIKeyNHRKGHQCIOETFX-SXGWCWSVSA-N
MW440.42 g/mol
LogP4.18
Rot. Bonds6

About (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19581052) has the molecular formula C20H16F4N2O3S and a molecular weight of 440.42 g/mol. Its IUPAC name is (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19581052
Molecular FormulaC20H16F4N2O3S
Molecular Weight440.42 g/mol
Exact Mass440.08
IUPAC Name(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1COCC(F)(F)F
InChIInChI=1S/C20H16F4N2O3S/c1-28-17-7-2-12(8-13(17)10-29-11-20(22,23)24)9-16-18(27)26(19(30)25-16)15-5-3-14(21)4-6-15/h2-9H,10-11H2,1H3,(H,25,30)/b16-9-
InChIKeyNHRKGHQCIOETFX-SXGWCWSVSA-N
XLogP4.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.18
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'}

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Related Compounds

(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545713
(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545830
(5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545817
[2-methoxy-5-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl acetate
CID 6210875
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546381
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052
(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545893
(5E)-3-(4-fluorophenyl)-5-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545691
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287969

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19581052) is (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1COCC(F)(F)F.
What is the InChIKey of (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NHRKGHQCIOETFX-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16F4N2O3S/c1-28-17-7-2-12(8-13(17)10-29-11-20(22,23)24)9-16-18(27)26(19(30)25-16)15-5-3-14(21)4-6-15/h2-9H,10-11H2,1H3,(H,25,30)/b16-9-.
What are the key properties of (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 440.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19581052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).