5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H9BrINO2S2 — CID 5132886

IUPAC5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(Br)c(O)c(I)c2)SC1=S
InChIInChI=1S/C12H9BrINO2S2/c1-2-15-11(17)9(19-12(15)18)5-6-3-7(13)10(16)8(14)4-6/h3-5,16H,2H2,1H3
InChIKeyOOINMIFHGJLICA-UHFFFAOYSA-N
MW470.15 g/mol
LogP3.98
Rot. Bonds2

About 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5132886) has the molecular formula C12H9BrINO2S2 and a molecular weight of 470.15 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5132886
Molecular FormulaC12H9BrINO2S2
Molecular Weight470.15 g/mol
Exact Mass468.83
IUPAC Name5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(Br)c(O)c(I)c2)SC1=S
InChIInChI=1S/C12H9BrINO2S2/c1-2-15-11(17)9(19-12(15)18)5-6-3-7(13)10(16)8(14)4-6/h3-5,16H,2H2,1H3
InChIKeyOOINMIFHGJLICA-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.15
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126241697
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387951
tert-butyl 2-[5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3976760
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
(5E)-3-butyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821245
3-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415878
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344505

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5132886) is 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cc(Br)c(O)c(I)c2)SC1=S.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OOINMIFHGJLICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrINO2S2/c1-2-15-11(17)9(19-12(15)18)5-6-3-7(13)10(16)8(14)4-6/h3-5,16H,2H2,1H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.15 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).