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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Related Compounds

2-[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19581685
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2865404
(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 99899328
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990106
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112115
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
(5Z)-5-[(3-butoxy-4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9342019

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).