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

C19H17NO4S — CID 2904640

IUPAC3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c1O
InChIInChI=1S/C19H17NO4S/c1-2-24-15-10-6-9-14(17(15)21)11-16-18(22)20(19(23)25-16)12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3
InChIKeyWECLMKBNASLBFY-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.03
Rot. Bonds5

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

3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2904640) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2904640
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c1O
InChIInChI=1S/C19H17NO4S/c1-2-24-15-10-6-9-14(17(15)21)11-16-18(22)20(19(23)25-16)12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3
InChIKeyWECLMKBNASLBFY-UHFFFAOYSA-N
XLogP4.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.03
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'}

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Related Compounds

(5E)-3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232045
(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1343690
(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124662921
5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3855259
3-(2-aminoethyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 74869783
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014799
(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663603
3-(3-chlorophenyl)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5001585
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3348833
(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125373
(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363308
4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652958

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2904640) is 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c1O.
What is the InChIKey of 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WECLMKBNASLBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-24-15-10-6-9-14(17(15)21)11-16-18(22)20(19(23)25-16)12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3.
What are the key properties of 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 355.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2904640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).