methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C19H15ClN2O4S — CID 126065728

IUPACmethyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C19H15ClN2O4S/c1-26-17(24)11-21-16(10-12-2-8-15(23)9-3-12)18(25)22(19(21)27)14-6-4-13(20)5-7-14/h2-10,23H,11H2,1H3/b16-10-
InChIKeyWMUMZSDPYKAJEA-YBEGLDIGSA-N
MW402.86 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126065728) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126065728
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Namemethyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C19H15ClN2O4S/c1-26-17(24)11-21-16(10-12-2-8-15(23)9-3-12)18(25)22(19(21)27)14-6-4-13(20)5-7-14/h2-10,23H,11H2,1H3/b16-10-
InChIKeyWMUMZSDPYKAJEA-YBEGLDIGSA-N
XLogP3.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-[(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1302462
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-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126068016
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126067738
methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126069063
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-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126064938
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-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126063249
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126065419
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126058620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126065728) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)cc1.
What is the InChIKey of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is WMUMZSDPYKAJEA-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-26-17(24)11-21-16(10-12-2-8-15(23)9-3-12)18(25)22(19(21)27)14-6-4-13(20)5-7-14/h2-10,23H,11H2,1H3/b16-10-.
What are the key properties of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 402.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126065728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).