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

C15H15BrN2O5S — CID 126219026

IUPACmethyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)c(Br)cc1O
InChIInChI=1S/C15H15BrN2O5S/c1-3-23-12-5-8(9(16)6-11(12)19)4-10-14(21)18(15(24)17-10)7-13(20)22-2/h4-6,19H,3,7H2,1-2H3,(H,17,24)/b10-4-
InChIKeyQTVWLIPUPWWZLU-WMZJFQQLSA-N
MW415.27 g/mol
LogP1.78
Rot. Bonds5

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

methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126219026) has the molecular formula C15H15BrN2O5S and a molecular weight of 415.27 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID126219026
Molecular FormulaC15H15BrN2O5S
Molecular Weight415.27 g/mol
Exact Mass413.99
IUPAC Namemethyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)c(Br)cc1O
InChIInChI=1S/C15H15BrN2O5S/c1-3-23-12-5-8(9(16)6-11(12)19)4-10-14(21)18(15(24)17-10)7-13(20)22-2/h4-6,19H,3,7H2,1-2H3,(H,17,24)/b10-4-
InChIKeyQTVWLIPUPWWZLU-WMZJFQQLSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126217817
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176
2-[(4E)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126252978
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020215
methyl 2-[4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4008187
methyl 2-[5-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 126145312
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126346590
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 3408548
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7279364
methyl 2-[2-ethoxy-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126011656
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
2-[(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126241416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126219026) is methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-[(2-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)c(Br)cc1O.
What is the InChIKey of methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is QTVWLIPUPWWZLU-WMZJFQQLSA-N. The full InChI is InChI=1S/C15H15BrN2O5S/c1-3-23-12-5-8(9(16)6-11(12)19)4-10-14(21)18(15(24)17-10)7-13(20)22-2/h4-6,19H,3,7H2,1-2H3,(H,17,24)/b10-4-.
What are the key properties of methyl 2-[(4Z)-4-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(4Z)-4-[(2-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-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126219026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).