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

C28H35N3O5S — CID 19288130

IUPAC(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)NC2=S)cc1OCC
InChIInChI=1S/C28H35N3O5S/c1-4-35-25-9-6-20(18-26(25)36-5-2)10-11-31-27(32)23(29-28(31)37)17-21-7-8-24(33-3)22(16-21)19-30-12-14-34-15-13-30/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,29,37)/b23-17+
InChIKeyDDRDRXFXIKJTFE-HAVVHWLPSA-N
MW525.67 g/mol
LogP3.63
Rot. Bonds11

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

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288130) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19288130
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)NC2=S)cc1OCC
InChIInChI=1S/C28H35N3O5S/c1-4-35-25-9-6-20(18-26(25)36-5-2)10-11-31-27(32)23(29-28(31)37)17-21-7-8-24(33-3)22(16-21)19-30-12-14-34-15-13-30/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,29,37)/b23-17+
InChIKeyDDRDRXFXIKJTFE-HAVVHWLPSA-N
XLogP3.63
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288096
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288258
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288075
(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 19288070
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288264
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19288138
(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549068
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288078
2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 19288289
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135770958
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288130) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(CN4CCOCC4)c3)NC2=S)cc1OCC.
What is the InChIKey of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DDRDRXFXIKJTFE-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-4-35-25-9-6-20(18-26(25)36-5-2)10-11-31-27(32)23(29-28(31)37)17-21-7-8-24(33-3)22(16-21)19-30-12-14-34-15-13-30/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,29,37)/b23-17+.
What are the key properties of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 525.67 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).