2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C13H11BrN2O5S — CID 50871453

IUPAC2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C13H11BrN2O5S/c1-20-9-4-6(3-8-12(19)16-13(22)15-8)2-7(14)11(9)21-5-10(17)18/h2-4H,5H2,1H3,(H,17,18)(H2,15,16,19,22)/b8-3+
InChIKeyRCNDQRANYAWMSG-FPYGCLRLSA-N
MW387.21 g/mol
LogP1.27
Rot. Bonds5

About 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 50871453) has the molecular formula C13H11BrN2O5S and a molecular weight of 387.21 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID50871453
Molecular FormulaC13H11BrN2O5S
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC Name2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C13H11BrN2O5S/c1-20-9-4-6(3-8-12(19)16-13(22)15-8)2-7(14)11(9)21-5-10(17)18/h2-4H,5H2,1H3,(H,17,18)(H2,15,16,19,22)/b8-3+
InChIKeyRCNDQRANYAWMSG-FPYGCLRLSA-N
XLogP1.27
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 51.27
H-Bond Donors ≤ 53
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 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid with MolForge

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Related Compounds

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
CID 126233017
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126230762
2-(2-bromo-6-methoxy-4-methylphenoxy)acetic acid
CID 172907938
2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 7028523
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
2-[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetamide
CID 3562581
2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 3843870

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 50871453) is 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is COc1cc(/C=C2/NC(=S)NC2=O)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is RCNDQRANYAWMSG-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H11BrN2O5S/c1-20-9-4-6(3-8-12(19)16-13(22)15-8)2-7(14)11(9)21-5-10(17)18/h2-4H,5H2,1H3,(H,17,18)(H2,15,16,19,22)/b8-3+.
What are the key properties of 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 387.21 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 50871453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).