(5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C27H26N2O4S — CID 19546038

IUPAC(5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(COc2cccc(/C=C3/NC(=S)N(c4ccccc4)C3=O)c2)cc1OCC
InChIInChI=1S/C27H26N2O4S/c1-3-31-24-14-13-20(17-25(24)32-4-2)18-33-22-12-8-9-19(15-22)16-23-26(30)29(27(34)28-23)21-10-6-5-7-11-21/h5-17H,3-4,18H2,1-2H3,(H,28,34)/b23-16+
InChIKeySGKSTUZEJSNCQW-XQNSMLJCSA-N
MW474.58 g/mol
LogP5.33
Rot. Bonds9

About (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546038) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19546038
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name(5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(COc2cccc(/C=C3/NC(=S)N(c4ccccc4)C3=O)c2)cc1OCC
InChIInChI=1S/C27H26N2O4S/c1-3-31-24-14-13-20(17-25(24)32-4-2)18-33-22-12-8-9-19(15-22)16-23-26(30)29(27(34)28-23)21-10-6-5-7-11-21/h5-17H,3-4,18H2,1-2H3,(H,28,34)/b23-16+
InChIKeySGKSTUZEJSNCQW-XQNSMLJCSA-N
XLogP5.33
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546467
(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548502
(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
(5E)-3-cyclopropyl-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548720
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3658831
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288264
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510270

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 19546038) is (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(COc2cccc(/C=C3/NC(=S)N(c4ccccc4)C3=O)c2)cc1OCC.
What is the InChIKey of (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SGKSTUZEJSNCQW-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-3-31-24-14-13-20(17-25(24)32-4-2)18-33-22-12-8-9-19(15-22)16-23-26(30)29(27(34)28-23)21-10-6-5-7-11-21/h5-17H,3-4,18H2,1-2H3,(H,28,34)/b23-16+.
What are the key properties of (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 474.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).