[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate

C18H12INO5S — CID 3686870

IUPAC[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)c1ccccc1I
InChIInChI=1S/C18H12INO5S/c1-24-14-8-10(9-15-16(21)20-18(23)26-15)6-7-13(14)25-17(22)11-4-2-3-5-12(11)19/h2-9H,1H3,(H,20,21,23)
InChIKeyYFDZLJBCSYPYHZ-UHFFFAOYSA-N
MW481.27 g/mol
LogP3.84
Rot. Bonds4

About [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate (PubChem CID 3686870) has the molecular formula C18H12INO5S and a molecular weight of 481.27 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
PubChem CID3686870
Molecular FormulaC18H12INO5S
Molecular Weight481.27 g/mol
Exact Mass480.95
IUPAC Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)c1ccccc1I
InChIInChI=1S/C18H12INO5S/c1-24-14-8-10(9-15-16(21)20-18(23)26-15)6-7-13(14)25-17(22)11-4-2-3-5-12(11)19/h2-9H,1H3,(H,20,21,23)
InChIKeyYFDZLJBCSYPYHZ-UHFFFAOYSA-N
XLogP3.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 53.84
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 2865730
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 137405363
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 137069788
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate?
The IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate (CID 3686870) is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate is COc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)c1ccccc1I.
What is the InChIKey of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate?
The InChIKey is YFDZLJBCSYPYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12INO5S/c1-24-14-8-10(9-15-16(21)20-18(23)26-15)6-7-13(14)25-17(22)11-4-2-3-5-12(11)19/h2-9H,1H3,(H,20,21,23).
What are the key properties of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate?
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate has a molecular weight of 481.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate is sourced from PubChem (CID 3686870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).