ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate

C23H25N3O4S — CID 4164457

IUPACethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-25-21(28)19(26(23(25)31)15-16-8-6-5-7-9-16)14-20(27)24-18-12-10-17(11-13-18)22(29)30-4-2/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyYFXAOBVGYMGVMQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.21
Rot. Bonds8

About ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate

ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate (PubChem CID 4164457) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
PubChem CID4164457
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-25-21(28)19(26(23(25)31)15-16-8-6-5-7-9-16)14-20(27)24-18-12-10-17(11-13-18)22(29)30-4-2/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyYFXAOBVGYMGVMQ-UHFFFAOYSA-N
XLogP3.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate with MolForge

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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-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4138871
ethyl 4-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907480
ethyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4188296
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4049428
2-[1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4012319
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate (CID 4164457) is ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate?
The InChIKey is YFXAOBVGYMGVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-25-21(28)19(26(23(25)31)15-16-8-6-5-7-9-16)14-20(27)24-18-12-10-17(11-13-18)22(29)30-4-2/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 4164457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).