(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C18H22N2O3S — CID 24510339

IUPAC(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/NC(=S)N(CCCOCC)C2=O)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-11-23-15-8-6-14(7-9-15)13-16-17(21)20(18(24)19-16)10-5-12-22-4-2/h3,6-9,13H,1,4-5,10-12H2,2H3,(H,19,24)/b16-13+
InChIKeyZBXRVDSEBCICKC-DTQAZKPQSA-N
MW346.45 g/mol
LogP2.74
Rot. Bonds9

About (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510339) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID24510339
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/NC(=S)N(CCCOCC)C2=O)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-11-23-15-8-6-14(7-9-15)13-16-17(21)20(18(24)19-16)10-5-12-22-4-2/h3,6-9,13H,1,4-5,10-12H2,2H3,(H,19,24)/b16-13+
InChIKeyZBXRVDSEBCICKC-DTQAZKPQSA-N
XLogP2.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-ethoxypropyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98630242
(5E)-3-(3-methoxypropyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547255
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(3-ethoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 24510307
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547128
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 24510339) is (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is C=CCOc1ccc(/C=C2/NC(=S)N(CCCOCC)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZBXRVDSEBCICKC-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-11-23-15-8-6-14(7-9-15)13-16-17(21)20(18(24)19-16)10-5-12-22-4-2/h3,6-9,13H,1,4-5,10-12H2,2H3,(H,19,24)/b16-13+.
What are the key properties of (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 346.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-ethoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).