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

C28H28N2O4S — CID 19546467

IUPAC(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(COc2ccc(/C=C3/NC(=S)N(c4cccc(C)c4)C3=O)cc2)cc1OCC
InChIInChI=1S/C28H28N2O4S/c1-4-32-25-14-11-21(17-26(25)33-5-2)18-34-23-12-9-20(10-13-23)16-24-27(31)30(28(35)29-24)22-8-6-7-19(3)15-22/h6-17H,4-5,18H2,1-3H3,(H,29,35)/b24-16+
InChIKeyZSVHSESXZFLAGQ-LFVJCYFKSA-N
MW488.61 g/mol
LogP5.63
Rot. Bonds9

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

(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546467) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546467
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(COc2ccc(/C=C3/NC(=S)N(c4cccc(C)c4)C3=O)cc2)cc1OCC
InChIInChI=1S/C28H28N2O4S/c1-4-32-25-14-11-21(17-26(25)33-5-2)18-34-23-12-9-20(10-13-23)16-24-27(31)30(28(35)29-24)22-8-6-7-19(3)15-22/h6-17H,4-5,18H2,1-3H3,(H,29,35)/b24-16+
InChIKeyZSVHSESXZFLAGQ-LFVJCYFKSA-N
XLogP5.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.63
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-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546038
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
(5E)-3-cyclopropyl-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548720
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 60531301
(5Z)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17265718
(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839830
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19546519
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
1-(3-bromophenyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3127592
(5E)-3-(3-methylphenyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546503
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546467) is (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(COc2ccc(/C=C3/NC(=S)N(c4cccc(C)c4)C3=O)cc2)cc1OCC.
What is the InChIKey of (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZSVHSESXZFLAGQ-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-4-32-25-14-11-21(17-26(25)33-5-2)18-34-23-12-9-20(10-13-23)16-24-27(31)30(28(35)29-24)22-8-6-7-19(3)15-22/h6-17H,4-5,18H2,1-3H3,(H,29,35)/b24-16+.
What are the key properties of (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 488.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).