(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
SMILESCCOC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=O)S2)CC3=CC=CC4=CC=CC=C43)I)O
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
MW531.40 g/mol
LogP5.80
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 531.40 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 Weight531.40 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
SMILESCCOC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=O)S2)CC3=CC=CC4=CC=CC=C43)I)O
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
XLogP5.80
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity686

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.80
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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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 CCOC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=O)S2)CC3=CC=CC4=CC=CC=C43)I)O.
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 531.40 g/mol, XLogP of 5.80, 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).