methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate

C20H17ClN2O4S — CID 5455942

IUPACmethyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1C
InChIInChI=1S/C20H17ClN2O4S/c1-22-16(11-13-5-3-4-6-17(13)27-12-18(24)26-2)19(25)23(20(22)28)15-9-7-14(21)8-10-15/h3-11H,12H2,1-2H3/b16-11-
InChIKeyXFYCYJHAVKHZFE-WJDWOHSUSA-N
MW416.89 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate

methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 5455942) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
PubChem CID5455942
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Namemethyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1C
InChIInChI=1S/C20H17ClN2O4S/c1-22-16(11-13-5-3-4-6-17(13)27-12-18(24)26-2)19(25)23(20(22)28)15-9-7-14(21)8-10-15/h3-11H,12H2,1-2H3/b16-11-
InChIKeyXFYCYJHAVKHZFE-WJDWOHSUSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.50
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'}

Analyze methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1291385
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058620
methyl 2-[(5E)-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190831
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(5Z)-1-methyl-3-phenyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126036700
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-(4-chlorophenyl)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 5431174
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126079044
methyl 2-[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 93052871
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330
methyl 2-[(5Z)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126066688
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 5455942) is methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1C.
What is the InChIKey of methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is XFYCYJHAVKHZFE-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-22-16(11-13-5-3-4-6-17(13)27-12-18(24)26-2)19(25)23(20(22)28)15-9-7-14(21)8-10-15/h3-11H,12H2,1-2H3/b16-11-.
What are the key properties of methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 416.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).