2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C28H27N3O5S — CID 19546519

IUPAC2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C28H27N3O5S/c1-4-35-25-16-19(15-22-27(33)31(28(37)30-22)20-9-7-8-18(2)14-20)12-13-24(25)36-17-26(32)29-21-10-5-6-11-23(21)34-3/h5-16H,4,17H2,1-3H3,(H,29,32)(H,30,37)/b22-15+
InChIKeyKYFWINNGIFLMRP-PXLXIMEGSA-N
MW517.61 g/mol
LogP4.68
Rot. Bonds9

About 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19546519) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID19546519
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C28H27N3O5S/c1-4-35-25-16-19(15-22-27(33)31(28(37)30-22)20-9-7-8-18(2)14-20)12-13-24(25)36-17-26(32)29-21-10-5-6-11-23(21)34-3/h5-16H,4,17H2,1-3H3,(H,29,32)(H,30,37)/b22-15+
InChIKeyKYFWINNGIFLMRP-PXLXIMEGSA-N
XLogP4.68
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19545887
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19546752
2-[2-methoxy-4-[(E)-[1-(2-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19546981
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19546751
2-[2-ethoxy-4-[(E)-[1-[(1-ethylpyrazol-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19289907
2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 1330133
2-[2-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126234651
2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126382852
2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126383538
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19547871
methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126384964
(5E)-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546467

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 19546519) is 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is KYFWINNGIFLMRP-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-4-35-25-16-19(15-22-27(33)31(28(37)30-22)20-9-7-8-18(2)14-20)12-13-24(25)36-17-26(32)29-21-10-5-6-11-23(21)34-3/h5-16H,4,17H2,1-3H3,(H,29,32)(H,30,37)/b22-15+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19546519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).