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

C15H15BrN2O5S — CID 126217817

IUPACmethyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1O
InChIInChI=1S/C15H15BrN2O5S/c1-3-23-11-6-8(4-9(16)13(11)20)5-10-14(21)18(15(24)17-10)7-12(19)22-2/h4-6,20H,3,7H2,1-2H3,(H,17,24)/b10-5-
InChIKeyMBUZRLRXFCSNBH-YHYXMXQVSA-N
MW415.27 g/mol
LogP1.78
Rot. Bonds5

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

methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126217817) has the molecular formula C15H15BrN2O5S and a molecular weight of 415.27 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126217817
Molecular FormulaC15H15BrN2O5S
Molecular Weight415.27 g/mol
Exact Mass413.99
IUPAC Namemethyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1O
InChIInChI=1S/C15H15BrN2O5S/c1-3-23-11-6-8(4-9(16)13(11)20)5-10-14(21)18(15(24)17-10)7-12(19)22-2/h4-6,20H,3,7H2,1-2H3,(H,17,24)/b10-5-
InChIKeyMBUZRLRXFCSNBH-YHYXMXQVSA-N
XLogP1.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4008187
methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126219026
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 8023308
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126011656
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
methyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367694
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510409
methyl 2-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490196
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014838
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251195
3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126217817) is methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1O.
What is the InChIKey of methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is MBUZRLRXFCSNBH-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H15BrN2O5S/c1-3-23-11-6-8(4-9(16)13(11)20)5-10-14(21)18(15(24)17-10)7-12(19)22-2/h4-6,20H,3,7H2,1-2H3,(H,17,24)/b10-5-.
What are the key properties of methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 415.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126217817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).