(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C14H14ClNO4S — CID 1232220

IUPAC(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)NC2=O)cc(Cl)c1OCC
InChIInChI=1S/C14H14ClNO4S/c1-3-19-10-6-8(5-9(15)12(10)20-4-2)7-11-13(17)16-14(18)21-11/h5-7H,3-4H2,1-2H3,(H,16,17,18)/b11-7+
InChIKeyUVQGRBYLOZYDPG-YRNVUSSQSA-N
MW327.79 g/mol
LogP3.46
Rot. Bonds5

About (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1232220) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1232220
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)NC2=O)cc(Cl)c1OCC
InChIInChI=1S/C14H14ClNO4S/c1-3-19-10-6-8(5-9(15)12(10)20-4-2)7-11-13(17)16-14(18)21-11/h5-7H,3-4H2,1-2H3,(H,16,17,18)/b11-7+
InChIKeyUVQGRBYLOZYDPG-YRNVUSSQSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1232220) is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)NC2=O)cc(Cl)c1OCC.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UVQGRBYLOZYDPG-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14ClNO4S/c1-3-19-10-6-8(5-9(15)12(10)20-4-2)7-11-13(17)16-14(18)21-11/h5-7H,3-4H2,1-2H3,(H,16,17,18)/b11-7+.
What are the key properties of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 327.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1232220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).