(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C21H22N2O5S — CID 126046565

IUPAC(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)N(C)C2=S)cc1
InChIInChI=1S/C21H22N2O5S/c1-5-28-15-8-6-14(7-9-15)23-20(25)16(22(2)21(23)29)10-13-11-17(26-3)19(24)18(12-13)27-4/h6-12,24H,5H2,1-4H3/b16-10-
InChIKeyXUHHYUVWDXMATD-YBEGLDIGSA-N
MW414.48 g/mol
LogP3.41
Rot. Bonds6

About (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126046565) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126046565
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)N(C)C2=S)cc1
InChIInChI=1S/C21H22N2O5S/c1-5-28-15-8-6-14(7-9-15)23-20(25)16(22(2)21(23)29)10-13-11-17(26-3)19(24)18(12-13)27-4/h6-12,24H,5H2,1-4H3/b16-10-
InChIKeyXUHHYUVWDXMATD-YBEGLDIGSA-N
XLogP3.41
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126037187
3-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312699
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126035866
(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126043382
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4057870
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046718
(5E)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522900
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126051047
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126045175
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126038492

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126046565) is (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)N(C)C2=S)cc1.
What is the InChIKey of (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XUHHYUVWDXMATD-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-5-28-15-8-6-14(7-9-15)23-20(25)16(22(2)21(23)29)10-13-11-17(26-3)19(24)18(12-13)27-4/h6-12,24H,5H2,1-4H3/b16-10-.
What are the key properties of (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 414.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126046565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).