(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

C22H24N2O4S — CID 19288253

IUPAC(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\C=C\c3ccco3)NC2=S)cc1OCC
InChIInChI=1S/C22H24N2O4S/c1-3-26-19-11-10-16(15-20(19)27-4-2)12-13-24-21(25)18(23-22(24)29)9-5-7-17-8-6-14-28-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,29)/b7-5+,18-9+
InChIKeyJKXSAMLOYAQZFL-JXGVBEJFSA-N
MW412.51 g/mol
LogP3.93
Rot. Bonds9

About (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288253) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19288253
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\C=C\c3ccco3)NC2=S)cc1OCC
InChIInChI=1S/C22H24N2O4S/c1-3-26-19-11-10-16(15-20(19)27-4-2)12-13-24-21(25)18(23-22(24)29)9-5-7-17-8-6-14-28-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,29)/b7-5+,18-9+
InChIKeyJKXSAMLOYAQZFL-JXGVBEJFSA-N
XLogP3.93
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545623
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18880378
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288078
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135770958
(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)-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)-3-(2-ethylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549186
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288130
(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 19288070
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288264
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288258

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288253) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\C=C\c3ccco3)NC2=S)cc1OCC.
What is the InChIKey of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JKXSAMLOYAQZFL-JXGVBEJFSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-26-19-11-10-16(15-20(19)27-4-2)12-13-24-21(25)18(23-22(24)29)9-5-7-17-8-6-14-28-17/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,29)/b7-5+,18-9+.
What are the key properties of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 412.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).