methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C20H20N2O4S — CID 1306075

IUPACmethyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCc1ccc(N2C(=O)C(=Cc3ccc(C)o3)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C20H20N2O4S/c1-4-14-6-8-15(9-7-14)22-19(24)17(11-16-10-5-13(2)26-16)21(20(22)27)12-18(23)25-3/h5-11H,4,12H2,1-3H3
InChIKeyZMSXMSODSXIHEU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 1306075) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID1306075
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCc1ccc(N2C(=O)C(=Cc3ccc(C)o3)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C20H20N2O4S/c1-4-14-6-8-15(9-7-14)22-19(24)17(11-16-10-5-13(2)26-16)21(20(22)27)12-18(23)25-3/h5-11H,4,12H2,1-3H3
InChIKeyZMSXMSODSXIHEU-UHFFFAOYSA-N
XLogP3.30
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064262
methyl 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068698
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126063459
methyl 2-[(5Z)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126063516
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126067028
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)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064826
methyl 2-[(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126072607
methyl 2-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126066099
methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068973
methyl 2-[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 1306075) is methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)C(=Cc3ccc(C)o3)N(CC(=O)OC)C2=S)cc1.
What is the InChIKey of methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is ZMSXMSODSXIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-14-6-8-15(9-7-14)22-19(24)17(11-16-10-5-13(2)26-16)21(20(22)27)12-18(23)25-3/h5-11H,4,12H2,1-3H3.
What are the key properties of methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-ethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 1306075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).