(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H24N2O3S — CID 19545620

IUPAC(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc(COc3ccc(CC)cc3)o2)NC1=S
InChIInChI=1S/C21H24N2O3S/c1-3-5-12-23-20(24)19(22-21(23)27)13-17-10-11-18(26-17)14-25-16-8-6-15(4-2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3,(H,22,27)/b19-13+
InChIKeyZAEPESAIPPYVCI-CPNJWEJPSA-N
MW384.50 g/mol
LogP4.28
Rot. Bonds8

About (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545620) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545620
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc(COc3ccc(CC)cc3)o2)NC1=S
InChIInChI=1S/C21H24N2O3S/c1-3-5-12-23-20(24)19(22-21(23)27)13-17-10-11-18(26-17)14-25-16-8-6-15(4-2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3,(H,22,27)/b19-13+
InChIKeyZAEPESAIPPYVCI-CPNJWEJPSA-N
XLogP4.28
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.28
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-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545595
(5E)-3-(2-methylpropyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547106
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545368
(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19584523
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288154
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547340
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19288190
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547110

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545620) is (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C\c2ccc(COc3ccc(CC)cc3)o2)NC1=S.
What is the InChIKey of (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZAEPESAIPPYVCI-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-5-12-23-20(24)19(22-21(23)27)13-17-10-11-18(26-17)14-25-16-8-6-15(4-2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3,(H,22,27)/b19-13+.
What are the key properties of (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 384.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).