methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate

C25H28N2O5S — CID 3481795

IUPACmethyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)ccc1OCC(C)C
InChIInChI=1S/C25H28N2O5S/c1-5-31-22-14-18(11-12-21(22)32-16-17(2)3)13-20-24(29)27(19-9-7-6-8-10-19)25(33)26(20)15-23(28)30-4/h6-14,17H,5,15-16H2,1-4H3
InChIKeyFYMUZQJDXLYKQA-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.27
Rot. Bonds9

About methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 3481795) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID3481795
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Namemethyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)ccc1OCC(C)C
InChIInChI=1S/C25H28N2O5S/c1-5-31-22-14-18(11-12-21(22)32-16-17(2)3)13-20-24(29)27(19-9-7-6-8-10-19)25(33)26(20)15-23(28)30-4/h6-14,17H,5,15-16H2,1-4H3
InChIKeyFYMUZQJDXLYKQA-UHFFFAOYSA-N
XLogP4.27
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
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

methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3725729
methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126073444
methyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065440
ethyl 2-[4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873524
methyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064969
methyl 2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068465
methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064145
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2180414
methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126061126
N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 29402351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 3481795) is methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)ccc1OCC(C)C.
What is the InChIKey of methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is FYMUZQJDXLYKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-5-31-22-14-18(11-12-21(22)32-16-17(2)3)13-20-24(29)27(19-9-7-6-8-10-19)25(33)26(20)15-23(28)30-4/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 468.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 3481795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).