2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

C27H24F3N3O3S — CID 3400041

IUPAC2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H24F3N3O3S/c1-2-36-22-13-11-20(12-14-22)31-24(34)16-23-25(35)33(21-10-6-9-19(15-21)27(28,29)30)26(37)32(23)17-18-7-4-3-5-8-18/h3-15,23H,2,16-17H2,1H3,(H,31,34)
InChIKeySIANFMYREPNRIC-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.64
Rot. Bonds8

About 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3400041) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID3400041
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H24F3N3O3S/c1-2-36-22-13-11-20(12-14-22)31-24(34)16-23-25(35)33(21-10-6-9-19(15-21)27(28,29)30)26(37)32(23)17-18-7-4-3-5-8-18/h3-15,23H,2,16-17H2,1H3,(H,31,34)
InChIKeySIANFMYREPNRIC-UHFFFAOYSA-N
XLogP5.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3563093
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3420603
N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide
CID 3646679
2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4199018
N-(4-methoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3283068
ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
CID 92907477
2-[1-(3-chlorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4918706
N-(4-ethoxyphenyl)-2-[(4R)-5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 41222162
2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-phenylacetamide
CID 4067568
N-(4-ethoxyphenyl)-2-[3-[(3-fluorophenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetamide
CID 4568240
N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
CID 3653359

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 3400041) is 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is SIANFMYREPNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-2-36-22-13-11-20(12-14-22)31-24(34)16-23-25(35)33(21-10-6-9-19(15-21)27(28,29)30)26(37)32(23)17-18-7-4-3-5-8-18/h3-15,23H,2,16-17H2,1H3,(H,31,34).
What are the key properties of 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 527.57 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3400041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).