2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C14H12BrNO5S2 — CID 126346590

IUPAC2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(Br)cc1O
InChIInChI=1S/C14H12BrNO5S2/c1-2-21-10-3-7(8(15)5-9(10)17)4-11-13(20)16(6-12(18)19)14(22)23-11/h3-5,17H,2,6H2,1H3,(H,18,19)/b11-4+
InChIKeyXNOHBHFUFOPUAW-NYYWCZLTSA-N
MW418.29 g/mol
LogP2.84
Rot. Bonds5

About 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126346590) has the molecular formula C14H12BrNO5S2 and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126346590
Molecular FormulaC14H12BrNO5S2
Molecular Weight418.29 g/mol
Exact Mass416.93
IUPAC Name2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(Br)cc1O
InChIInChI=1S/C14H12BrNO5S2/c1-2-21-10-3-7(8(15)5-9(10)17)4-11-13(20)16(6-12(18)19)14(22)23-11/h3-5,17H,2,6H2,1H3,(H,18,19)/b11-4+
InChIKeyXNOHBHFUFOPUAW-NYYWCZLTSA-N
XLogP2.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6312899
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340332
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346613
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3875145
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126189509
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232264
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 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 126346590) is 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(Br)cc1O.
What is the InChIKey of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is XNOHBHFUFOPUAW-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H12BrNO5S2/c1-2-21-10-3-7(8(15)5-9(10)17)4-11-13(20)16(6-12(18)19)14(22)23-11/h3-5,17H,2,6H2,1H3,(H,18,19)/b11-4+.
What are the key properties of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 418.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126346590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).