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

C22H23N5O5S — CID 42583384

IUPACethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccnc2)cc1
InChIInChI=1S/C22H23N5O5S/c1-3-26-20(30)17(27(22(26)33)25-19(29)15-6-5-11-23-13-15)12-18(28)24-16-9-7-14(8-10-16)21(31)32-4-2/h5-11,13,17H,3-4,12H2,1-2H3,(H,24,28)(H,25,29)/t17-/m1/s1
InChIKeyWUWBCHGCWLTZBH-QGZVFWFLSA-N
MW469.52 g/mol
LogP1.75
Rot. Bonds8

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

ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 42583384) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID42583384
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Nameethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccnc2)cc1
InChIInChI=1S/C22H23N5O5S/c1-3-26-20(30)17(27(22(26)33)25-19(29)15-6-5-11-23-13-15)12-18(28)24-16-9-7-14(8-10-16)21(31)32-4-2/h5-11,13,17H,3-4,12H2,1-2H3,(H,24,28)(H,25,29)/t17-/m1/s1
InChIKeyWUWBCHGCWLTZBH-QGZVFWFLSA-N
XLogP1.75
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5112143
N-[(5R)-5-[2-(4-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
CID 40927258
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 26801968
ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4061325
N-[3-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3,5-dimethoxybenzamide
CID 19585940
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
CID 4649158
ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40877917
ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3343477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 42583384) is ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccnc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is WUWBCHGCWLTZBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-26-20(30)17(27(22(26)33)25-19(29)15-6-5-11-23-13-15)12-18(28)24-16-9-7-14(8-10-16)21(31)32-4-2/h5-11,13,17H,3-4,12H2,1-2H3,(H,24,28)(H,25,29)/t17-/m1/s1.
What are the key properties of ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 469.52 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4R)-1-ethyl-5-oxo-3-(pyridine-3-carbonylamino)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 42583384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).