ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C24H24FN3O4S — CID 27101217

IUPACethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H24FN3O4S/c1-3-13-27-20(22(30)28(24(27)33)15-16-5-9-18(25)10-6-16)14-21(29)26-19-11-7-17(8-12-19)23(31)32-4-2/h3,5-12,20H,1,4,13-15H2,2H3,(H,26,29)/t20-/m1/s1
InChIKeyFWTXMFLOHNQCGU-HXUWFJFHSA-N
MW469.54 g/mol
LogP3.51
Rot. Bonds9

About ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 27101217) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID27101217
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Nameethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H24FN3O4S/c1-3-13-27-20(22(30)28(24(27)33)15-16-5-9-18(25)10-6-16)14-21(29)26-19-11-7-17(8-12-19)23(31)32-4-2/h3,5-12,20H,1,4,13-15H2,2H3,(H,26,29)/t20-/m1/s1
InChIKeyFWTXMFLOHNQCGU-HXUWFJFHSA-N
XLogP3.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.51
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

ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40877917
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
ethyl 4-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3568101
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774795
ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4138871
ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26519387
2-[1-benzyl-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3822543
ethyl 4-[(4R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001877
ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001876
ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1045978

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 27101217) is ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is C=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is FWTXMFLOHNQCGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-3-13-27-20(22(30)28(24(27)33)15-16-5-9-18(25)10-6-16)14-21(29)26-19-11-7-17(8-12-19)23(31)32-4-2/h3,5-12,20H,1,4,13-15H2,2H3,(H,26,29)/t20-/m1/s1.
What are the key properties of ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 469.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27101217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).