(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C12H10BrNO4S — CID 1232264

IUPAC(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)NC2=O)c(Br)cc1O
InChIInChI=1S/C12H10BrNO4S/c1-2-18-9-3-6(7(13)5-8(9)15)4-10-11(16)14-12(17)19-10/h3-5,15H,2H2,1H3,(H,14,16,17)/b10-4+
InChIKeyHWYWQMUEVCALIL-ONNFQVAWSA-N
MW344.19 g/mol
LogP2.88
Rot. Bonds3

About (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1232264) has the molecular formula C12H10BrNO4S and a molecular weight of 344.19 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1232264
Molecular FormulaC12H10BrNO4S
Molecular Weight344.19 g/mol
Exact Mass342.95
IUPAC Name(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)NC2=O)c(Br)cc1O
InChIInChI=1S/C12H10BrNO4S/c1-2-18-9-3-6(7(13)5-8(9)15)4-10-11(16)14-12(17)19-10/h3-5,15H,2H2,1H3,(H,14,16,17)/b10-4+
InChIKeyHWYWQMUEVCALIL-ONNFQVAWSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2939188
5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 78648250
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126346590
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 123616506
(2Z)-2-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]thieno[2,3-b]pyridin-3-one
CID 140897198
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346613
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197471
(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 26987368
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340332

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1232264) is (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)NC2=O)c(Br)cc1O.
What is the InChIKey of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HWYWQMUEVCALIL-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H10BrNO4S/c1-2-18-9-3-6(7(13)5-8(9)15)4-10-11(16)14-12(17)19-10/h3-5,15H,2H2,1H3,(H,14,16,17)/b10-4+.
What are the key properties of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 344.19 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1232264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).