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

C27H24F3N3O4S — CID 3646679

IUPACN-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-2-36-21-14-10-19(11-15-21)31-24(34)16-23-25(35)33(20-6-4-3-5-7-20)26(38)32(23)17-18-8-12-22(13-9-18)37-27(28,29)30/h3-15,23H,2,16-17H2,1H3,(H,31,34)
InChIKeyFWZCCAAHOQPSSE-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.51
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide (PubChem CID 3646679) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide
PubChem CID3646679
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC NameN-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-2-36-21-14-10-19(11-15-21)31-24(34)16-23-25(35)33(20-6-4-3-5-7-20)26(38)32(23)17-18-8-12-22(13-9-18)37-27(28,29)30/h3-15,23H,2,16-17H2,1H3,(H,31,34)
InChIKeyFWZCCAAHOQPSSE-UHFFFAOYSA-N
XLogP5.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 3400041
N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4199018
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
N-(4-ethoxyphenyl)-2-[(4R)-5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 41222162
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4041363
2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 98185367
2-[1-(4-chlorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4918703
N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4918702
N-(4-ethoxyphenyl)-2-[5-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetamide
CID 3563093

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide (CID 3646679) is N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide?
The InChIKey is FWZCCAAHOQPSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-2-36-21-14-10-19(11-15-21)31-24(34)16-23-25(35)33(20-6-4-3-5-7-20)26(38)32(23)17-18-8-12-22(13-9-18)37-27(28,29)30/h3-15,23H,2,16-17H2,1H3,(H,31,34).
What are the key properties of N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide has a molecular weight of 543.57 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide is sourced from PubChem (CID 3646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).