2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C25H29N3O4S — CID 29080627

IUPAC2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESC=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1
InChIInChI=1S/C25H29N3O4S/c1-4-15-27-22(17-23(29)26-18-7-11-21(12-8-18)32-16-5-2)24(30)28(25(27)33)19-9-13-20(14-10-19)31-6-3/h4,7-14,22H,1,5-6,15-17H2,2-3H3,(H,26,29)/t22-/m0/s1
InChIKeyIYTJBFCLMLCERT-QFIPXVFZSA-N
MW467.59 g/mol
LogP4.39
Rot. Bonds11

About 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 29080627) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
PubChem CID29080627
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESC=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1
InChIInChI=1S/C25H29N3O4S/c1-4-15-27-22(17-23(29)26-18-7-11-21(12-8-18)32-16-5-2)24(30)28(25(27)33)19-9-13-20(14-10-19)31-6-3/h4,7-14,22H,1,5-6,15-17H2,2-3H3,(H,26,29)/t22-/m0/s1
InChIKeyIYTJBFCLMLCERT-QFIPXVFZSA-N
XLogP4.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 29080629
2-[(4R)-5-oxo-1-phenyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 7613748
ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26519387
2-[(4R)-1-(3-fluorophenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 26313944
2-[(4R)-1-(4-chlorophenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 27136671
2-[(4S)-2,5-dioxo-1-phenyl-3-prop-2-enylimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 7318099
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 5216073
N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 17118497
2-[(4S)-1-(4-ethoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 98185284
1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide
CID 4610974
methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 27136844
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The IUPAC name of 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 29080627) is 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1.
What is the InChIKey of 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The InChIKey is IYTJBFCLMLCERT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-15-27-22(17-23(29)26-18-7-11-21(12-8-18)32-16-5-2)24(30)28(25(27)33)19-9-13-20(14-10-19)31-6-3/h4,7-14,22H,1,5-6,15-17H2,2-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 467.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 29080627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).