(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C22H22N2O3S — CID 2180414

IUPAC(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC
InChIInChI=1S/C22H22N2O3S/c1-4-13-27-19-12-11-16(15-20(19)26-5-2)14-18-21(25)24(22(28)23(18)3)17-9-7-6-8-10-17/h4,6-12,14-15H,1,5,13H2,2-3H3/b18-14+
InChIKeyGHXYUIAENCSJKG-NBVRZTHBSA-N
MW394.50 g/mol
LogP4.25
Rot. Bonds7

About (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2180414) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2180414
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC
InChIInChI=1S/C22H22N2O3S/c1-4-13-27-19-12-11-16(15-20(19)26-5-2)14-18-21(25)24(22(28)23(18)3)17-9-7-6-8-10-17/h4,6-12,14-15H,1,5,13H2,2-3H3/b18-14+
InChIKeyGHXYUIAENCSJKG-NBVRZTHBSA-N
XLogP4.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126049927
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048609
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126043004
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120
2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126045893
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126049522
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334406
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040958
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 2180414) is (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GHXYUIAENCSJKG-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-4-13-27-19-12-11-16(15-20(19)26-5-2)14-18-21(25)24(22(28)23(18)3)17-9-7-6-8-10-17/h4,6-12,14-15H,1,5,13H2,2-3H3/b18-14+.
What are the key properties of (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2180414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).