(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C23H18INO4S — CID 21377053

IUPAC(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1O
InChIInChI=1S/C23H18INO4S/c1-2-29-19-11-14(10-18(24)21(19)26)12-20-22(27)25(23(28)30-20)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12,26H,2,13H2,1H3/b20-12+
InChIKeyHYFJAIHFCHTMPR-UDWIEESQSA-N
MW531.37 g/mol
LogP5.79
Rot. Bonds5

About (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21377053) has the molecular formula C23H18INO4S and a molecular weight of 531.37 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID21377053
Molecular FormulaC23H18INO4S
Molecular Weight531.37 g/mol
Exact Mass531.00
IUPAC Name(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1O
InChIInChI=1S/C23H18INO4S/c1-2-29-19-11-14(10-18(24)21(19)26)12-20-22(27)25(23(28)30-20)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12,26H,2,13H2,1H3/b20-12+
InChIKeyHYFJAIHFCHTMPR-UDWIEESQSA-N
XLogP5.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124662921
(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376677
(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377120
2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 21376803
5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4206075
ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641628
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376544
(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376762
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376602
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2928293
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666583
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377102

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21377053) is (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1O.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is HYFJAIHFCHTMPR-UDWIEESQSA-N. The full InChI is InChI=1S/C23H18INO4S/c1-2-29-19-11-14(10-18(24)21(19)26)12-20-22(27)25(23(28)30-20)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12,26H,2,13H2,1H3/b20-12+.
What are the key properties of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 531.37 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21377053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).