(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C16H19N3O3S — CID 839760

IUPAC(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O
InChIInChI=1S/C16H19N3O3S/c1-21-13-9-12(19-5-3-4-6-19)14(22-2)8-10(13)7-11-15(20)18-16(23)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,23)/b11-7+
InChIKeyVSPILHCSSFVETN-YRNVUSSQSA-N
MW333.41 g/mol
LogP1.65
Rot. Bonds4

About (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 839760) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID839760
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O
InChIInChI=1S/C16H19N3O3S/c1-21-13-9-12(19-5-3-4-6-19)14(22-2)8-10(13)7-11-15(20)18-16(23)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,23)/b11-7+
InChIKeyVSPILHCSSFVETN-YRNVUSSQSA-N
XLogP1.65
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)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

CID 1808828
CID 1808828
CID 6974996
CID 6974996
CID 751973
CID 751973
CID 171353848
CID 171353848
CID 171356947
CID 171356947
CID 171357726
CID 171357726
CID 171358175
CID 171358175
CID 6282093
CID 6282093
CID 5737975
CID 5737975
CID 1005292
CID 1005292
CID 1005295
CID 1005295
CID 1231525
CID 1231525

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 839760) is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O.
What is the InChIKey of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VSPILHCSSFVETN-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-13-9-12(19-5-3-4-6-19)14(22-2)8-10(13)7-11-15(20)18-16(23)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,23)/b11-7+.
What are the key properties of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).