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

C29H29N3O5S — CID 19546751

IUPAC2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C29H29N3O5S/c1-4-35-24-13-9-8-12-23(24)32-28(34)22(31-29(32)38)16-20-14-15-25(26(17-20)36-5-2)37-18-27(33)30-21-11-7-6-10-19(21)3/h6-17H,4-5,18H2,1-3H3,(H,30,33)(H,31,38)/b22-16+
InChIKeyBDKGEMUMBSUJGY-CJLVFECKSA-N
MW531.63 g/mol
LogP5.07
Rot. Bonds10

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

2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 19546751) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID19546751
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C29H29N3O5S/c1-4-35-24-13-9-8-12-23(24)32-28(34)22(31-29(32)38)16-20-14-15-25(26(17-20)36-5-2)37-18-27(33)30-21-11-7-6-10-19(21)3/h6-17H,4-5,18H2,1-3H3,(H,30,33)(H,31,38)/b22-16+
InChIKeyBDKGEMUMBSUJGY-CJLVFECKSA-N
XLogP5.07
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.07
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-(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-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19547871
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-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19545887
2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1019087
2-[2-methoxy-4-[(E)-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19547203
2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126350736
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510547
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548044
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126274326

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-methylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 19546751) is 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)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-methylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is BDKGEMUMBSUJGY-CJLVFECKSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-4-35-24-13-9-8-12-23(24)32-28(34)22(31-29(32)38)16-20-14-15-25(26(17-20)36-5-2)37-18-27(33)30-21-11-7-6-10-19(21)3/h6-17H,4-5,18H2,1-3H3,(H,30,33)(H,31,38)/b22-16+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 531.63 g/mol, XLogP of 5.07, 10 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-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19546751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).