5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

C22H24N2O3S — CID 1020242

IUPAC5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(C=C2NC(=S)N(c3ccc(C)c(C)c3)C2=O)c(OCC)c1
InChIInChI=1S/C22H24N2O3S/c1-5-26-18-10-8-16(20(13-18)27-6-2)12-19-21(25)24(22(28)23-19)17-9-7-14(3)15(4)11-17/h7-13H,5-6H2,1-4H3,(H,23,28)
InChIKeyDEJHZMPOVLLDSZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.36
Rot. Bonds6

About 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 1020242) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID1020242
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(C=C2NC(=S)N(c3ccc(C)c(C)c3)C2=O)c(OCC)c1
InChIInChI=1S/C22H24N2O3S/c1-5-26-18-10-8-16(20(13-18)27-6-2)12-19-21(25)24(22(28)23-19)17-9-7-14(3)15(4)11-17/h7-13H,5-6H2,1-4H3,(H,23,28)
InChIKeyDEJHZMPOVLLDSZ-UHFFFAOYSA-N
XLogP4.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020243
3-(4-chlorophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2904255
3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2904452
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1489885
(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714137
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 37466880

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 1020242) is 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(C=C2NC(=S)N(c3ccc(C)c(C)c3)C2=O)c(OCC)c1.
What is the InChIKey of 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DEJHZMPOVLLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-26-18-10-8-16(20(13-18)27-6-2)12-19-21(25)24(22(28)23-19)17-9-7-14(3)15(4)11-17/h7-13H,5-6H2,1-4H3,(H,23,28).
What are the key properties of 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one?
5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1020242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).