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

C15H14BrNO4S — CID 2939188

IUPAC5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1cc(Br)c(C=C2SC(=O)NC2=O)cc1OCC
InChIInChI=1S/C15H14BrNO4S/c1-3-5-21-12-8-10(16)9(6-11(12)20-4-2)7-13-14(18)17-15(19)22-13/h3,6-8H,1,4-5H2,2H3,(H,17,18,19)
InChIKeyYOFSJDFKHLWKHM-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.74
Rot. Bonds6

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

5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2939188) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2939188
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1cc(Br)c(C=C2SC(=O)NC2=O)cc1OCC
InChIInChI=1S/C15H14BrNO4S/c1-3-5-21-12-8-10(16)9(6-11(12)20-4-2)7-13-14(18)17-15(19)22-13/h3,6-8H,1,4-5H2,2H3,(H,17,18,19)
InChIKeyYOFSJDFKHLWKHM-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2939188) is 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1cc(Br)c(C=C2SC(=O)NC2=O)cc1OCC.
What is the InChIKey of 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YOFSJDFKHLWKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-3-5-21-12-8-10(16)9(6-11(12)20-4-2)7-13-14(18)17-15(19)22-13/h3,6-8H,1,4-5H2,2H3,(H,17,18,19).
What are the key properties of 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.25 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2939188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).