methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate

C17H20N2O5S — CID 126011656

IUPACmethyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C17H20N2O5S/c1-4-19-16(21)12(18-17(19)25)8-11-6-7-13(14(9-11)23-5-2)24-10-15(20)22-3/h6-9H,4-5,10H2,1-3H3,(H,18,25)/b12-8-
InChIKeyCYTYDXXBNDGKPE-WQLSENKSSA-N
MW364.42 g/mol
LogP1.71
Rot. Bonds7

About methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 126011656) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID126011656
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C17H20N2O5S/c1-4-19-16(21)12(18-17(19)25)8-11-6-7-13(14(9-11)23-5-2)24-10-15(20)22-3/h6-9H,4-5,10H2,1-3H3,(H,18,25)/b12-8-
InChIKeyCYTYDXXBNDGKPE-WQLSENKSSA-N
XLogP1.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 968886
methyl 2-[2-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248533
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126012897
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6303765
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 835219
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 19288289
methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 804620
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
methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126217817

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate (CID 126011656) is methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate is CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is CYTYDXXBNDGKPE-WQLSENKSSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-19-16(21)12(18-17(19)25)8-11-6-7-13(14(9-11)23-5-2)24-10-15(20)22-3/h6-9H,4-5,10H2,1-3H3,(H,18,25)/b12-8-.
What are the key properties of methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 364.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126011656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).