methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C17H18N2O6S — CID 2190831

IUPACmethyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)COc1ccccc1/C=C1\C(=O)N(C)C(=S)N1CC(=O)OC
InChIInChI=1S/C17H18N2O6S/c1-18-16(22)12(19(17(18)26)9-14(20)23-2)8-11-6-4-5-7-13(11)25-10-15(21)24-3/h4-8H,9-10H2,1-3H3/b12-8+
InChIKeyPKLLKUZIXGPSNX-XYOKQWHBSA-N
MW378.41 g/mol
LogP0.81
Rot. Bonds6

About methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2190831) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2190831
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namemethyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)COc1ccccc1/C=C1\C(=O)N(C)C(=S)N1CC(=O)OC
InChIInChI=1S/C17H18N2O6S/c1-18-16(22)12(19(17(18)26)9-14(20)23-2)8-11-6-4-5-7-13(11)25-10-15(21)24-3/h4-8H,9-10H2,1-3H3/b12-8+
InChIKeyPKLLKUZIXGPSNX-XYOKQWHBSA-N
XLogP0.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.81
H-Bond Donors ≤ 50
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

methyl 2-[(4Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126216302
methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 5455942
methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126066688
methyl 2-[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 93052871
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058620
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 5431174
methyl 2-[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058043
methyl 2-[(5Z)-3-methyl-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189994
methyl 2-[(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
methyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2189190
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126079044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2190831) is methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)COc1ccccc1/C=C1\C(=O)N(C)C(=S)N1CC(=O)OC.
What is the InChIKey of methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is PKLLKUZIXGPSNX-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-18-16(22)12(19(17(18)26)9-14(20)23-2)8-11-6-4-5-7-13(11)25-10-15(21)24-3/h4-8H,9-10H2,1-3H3/b12-8+.
What are the key properties of methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 378.41 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2190831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).