5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

C22H22N2O3S — CID 3407332

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)N(c2ccc(C)cc2)C1=S
InChIInChI=1S/C22H22N2O3S/c1-5-12-23-21(25)18(13-16-8-11-19(26-3)20(14-16)27-4)24(22(23)28)17-9-6-15(2)7-10-17/h5-11,13-14H,1,12H2,2-4H3
InChIKeyJEFZWPOTSWYZTK-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.17
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3407332) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3407332
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)N(c2ccc(C)cc2)C1=S
InChIInChI=1S/C22H22N2O3S/c1-5-12-23-21(25)18(13-16-8-11-19(26-3)20(14-16)27-4)24(22(23)28)17-9-6-15(2)7-10-17/h5-11,13-14H,1,12H2,2-4H3
InChIKeyJEFZWPOTSWYZTK-UHFFFAOYSA-N
XLogP4.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (CID 3407332) is 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is C=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)N(c2ccc(C)cc2)C1=S.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JEFZWPOTSWYZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-5-12-23-21(25)18(13-16-8-11-19(26-3)20(14-16)27-4)24(22(23)28)17-9-6-15(2)7-10-17/h5-11,13-14H,1,12H2,2-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3407332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).