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

C29H29N3O6S — CID 19546752

IUPAC2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C29H29N3O6S/c1-4-36-24-13-9-7-11-22(24)32-28(34)21(31-29(32)39)16-19-14-15-25(26(17-19)37-5-2)38-18-27(33)30-20-10-6-8-12-23(20)35-3/h6-17H,4-5,18H2,1-3H3,(H,30,33)(H,31,39)/b21-16+
InChIKeyJAWZYOJYNQNXFZ-LTGZKZEYSA-N
MW547.63 g/mol
LogP4.77
Rot. Bonds11

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

2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19546752) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID19546752
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C29H29N3O6S/c1-4-36-24-13-9-7-11-22(24)32-28(34)21(31-29(32)39)16-19-14-15-25(26(17-19)37-5-2)38-18-27(33)30-20-10-6-8-12-23(20)35-3/h6-17H,4-5,18H2,1-3H3,(H,30,33)(H,31,39)/b21-16+
InChIKeyJAWZYOJYNQNXFZ-LTGZKZEYSA-N
XLogP4.77
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19545887
2-[2-ethoxy-4-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19546519
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
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
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
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
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-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 19549006

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 19546752) is 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is JAWZYOJYNQNXFZ-LTGZKZEYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-4-36-24-13-9-7-11-22(24)32-28(34)21(31-29(32)39)16-19-14-15-25(26(17-19)37-5-2)38-18-27(33)30-20-10-6-8-12-23(20)35-3/h6-17H,4-5,18H2,1-3H3,(H,30,33)(H,31,39)/b21-16+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 547.63 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19546752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).