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

C15H14BrNO4S — CID 1235610

IUPAC(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O
InChIInChI=1S/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)7-9-6-10(16)8-11(13(9)18)21-4-2/h3,6-8,18H,1,4-5H2,2H3/b12-7-
InChIKeyREGDNCAEJRCNDI-GHXNOFRVSA-N
MW384.25 g/mol
LogP3.78
Rot. Bonds5

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

(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 1235610) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID1235610
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O
InChIInChI=1S/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)7-9-6-10(16)8-11(13(9)18)21-4-2/h3,6-8,18H,1,4-5H2,2H3/b12-7-
InChIKeyREGDNCAEJRCNDI-GHXNOFRVSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014799
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2928293
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369246
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110152
2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2908814
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2933686
ethyl (2R)-2-[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1229383
methyl 5-[[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124555282
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073511
ethyl 2-[(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2264454

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 1235610) is (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is REGDNCAEJRCNDI-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)7-9-6-10(16)8-11(13(9)18)21-4-2/h3,6-8,18H,1,4-5H2,2H3/b12-7-.
What are the key properties of (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 384.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1235610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).