(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one

C22H21F3N2O3S — CID 19547746

IUPAC(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C22H21F3N2O3S/c23-22(24,25)14-5-4-8-16(11-14)29-13-18-10-9-17(30-18)12-19-20(28)27(21(31)26-19)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,26,31)/b19-12+
InChIKeyREAAIRYERZPCSN-XDHOZWIPSA-N
MW450.48 g/mol
LogP5.27
Rot. Bonds5

About (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one

(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one (PubChem CID 19547746) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one
PubChem CID19547746
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C22H21F3N2O3S/c23-22(24,25)14-5-4-8-16(11-14)29-13-18-10-9-17(30-18)12-19-20(28)27(21(31)26-19)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,26,31)/b19-12+
InChIKeyREAAIRYERZPCSN-XDHOZWIPSA-N
XLogP5.27
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.27
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)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547756
(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547771
(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547787
(5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548701
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126084199
1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3951834
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177040
(5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 126083998
(5Z)-3-cyclohexyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 124540993
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126095037

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one (CID 19547746) is (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one is O=C1/C(=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The InChIKey is REAAIRYERZPCSN-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c23-22(24,25)14-5-4-8-16(11-14)29-13-18-10-9-17(30-18)12-19-20(28)27(21(31)26-19)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,26,31)/b19-12+.
What are the key properties of (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one?
(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one has a molecular weight of 450.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 19547746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).