ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

C28H26FN3O4S — CID 41001876

IUPACethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccccc3)C2=S)cc1
InChIInChI=1S/C28H26FN3O4S/c1-2-36-27(35)20-8-14-23(15-9-20)32-26(34)24(18-25(33)30-22-12-10-21(29)11-13-22)31(28(32)37)17-16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyADEQBCNANQDAAY-DEOSSOPVSA-N
MW519.60 g/mol
LogP4.58
Rot. Bonds9

About ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 41001876) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID41001876
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Nameethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccccc3)C2=S)cc1
InChIInChI=1S/C28H26FN3O4S/c1-2-36-27(35)20-8-14-23(15-9-20)32-26(34)24(18-25(33)30-22-12-10-21(29)11-13-22)31(28(32)37)17-16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyADEQBCNANQDAAY-DEOSSOPVSA-N
XLogP4.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.58
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

ethyl 4-[(4R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001877
ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3568101
ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1045978
ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3739864
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4305320
methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 46497514
ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4674137
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 41201267
ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 46505412
ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3690882
ethyl 4-[[2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4279022
ethyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 98185416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 41001876) is ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccccc3)C2=S)cc1.
What is the InChIKey of ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is ADEQBCNANQDAAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-2-36-27(35)20-8-14-23(15-9-20)32-26(34)24(18-25(33)30-22-12-10-21(29)11-13-22)31(28(32)37)17-16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3,(H,30,33)/t24-/m0/s1.
What are the key properties of ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 519.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 41001876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).