2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C15H14INO6S — CID 126148133

IUPAC2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OC
InChIInChI=1S/C15H14INO6S/c1-3-23-10-5-8(4-9(16)13(10)22-2)6-11-14(20)17(7-12(18)19)15(21)24-11/h4-6H,3,7H2,1-2H3,(H,18,19)/b11-6+
InChIKeyWYONPKQIZVDTCS-IZZDOVSWSA-N
MW463.25 g/mol
LogP2.82
Rot. Bonds6

About 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126148133) has the molecular formula C15H14INO6S and a molecular weight of 463.25 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126148133
Molecular FormulaC15H14INO6S
Molecular Weight463.25 g/mol
Exact Mass462.96
IUPAC Name2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OC
InChIInChI=1S/C15H14INO6S/c1-3-23-10-5-8(4-9(16)13(10)22-2)6-11-14(20)17(7-12(18)19)15(21)24-11/h4-6H,3,7H2,1-2H3,(H,18,19)/b11-6+
InChIKeyWYONPKQIZVDTCS-IZZDOVSWSA-N
XLogP2.82
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144349
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195851
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126159018
4-[[4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126144434
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180109
N-(2,5-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279535
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1229053
methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2938911
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126275273
2-[(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126344200
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339
propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126109309

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126148133) is 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OC.
What is the InChIKey of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WYONPKQIZVDTCS-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H14INO6S/c1-3-23-10-5-8(4-9(16)13(10)22-2)6-11-14(20)17(7-12(18)19)15(21)24-11/h4-6H,3,7H2,1-2H3,(H,18,19)/b11-6+.
What are the key properties of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 463.25 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126148133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).