(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H20Cl2N2O3S — CID 19547787

IUPAC(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C21H20Cl2N2O3S/c22-13-6-9-19(17(23)10-13)27-12-16-8-7-15(28-16)11-18-20(26)25(21(29)24-18)14-4-2-1-3-5-14/h6-11,14H,1-5,12H2,(H,24,29)/b18-11+
InChIKeyLFXSLQREHZVLSA-WOJGMQOQSA-N
MW451.38 g/mol
LogP5.56
Rot. Bonds5

About (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547787) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19547787
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C21H20Cl2N2O3S/c22-13-6-9-19(17(23)10-13)27-12-16-8-7-15(28-16)11-18-20(26)25(21(29)24-18)14-4-2-1-3-5-14/h6-11,14H,1-5,12H2,(H,24,29)/b18-11+
InChIKeyLFXSLQREHZVLSA-WOJGMQOQSA-N
XLogP5.56
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.56
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-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547771
(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547756
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126084199
(5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548701
(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19547746
(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546661
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289817
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547735
(5Z)-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 126091369
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547340

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547787) is (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LFXSLQREHZVLSA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c22-13-6-9-19(17(23)10-13)27-12-16-8-7-15(28-16)11-18-20(26)25(21(29)24-18)14-4-2-1-3-5-14/h6-11,14H,1-5,12H2,(H,24,29)/b18-11+.
What are the key properties of (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 451.38 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).