(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C18H18I2N2O4S — CID 124643511

IUPAC(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C18H18I2N2O4S/c1-2-26-16-11(7-12(19)9-13(16)20)8-14-17(24)22(18(25)27-14)10-15(23)21-5-3-4-6-21/h7-9H,2-6,10H2,1H3/b14-8+
InChIKeyQMWUBGSWTPKBRA-RIYZIHGNSA-N
MW612.23 g/mol
LogP3.95
Rot. Bonds5

About (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643511) has the molecular formula C18H18I2N2O4S and a molecular weight of 612.23 g/mol. Its IUPAC name is (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124643511
Molecular FormulaC18H18I2N2O4S
Molecular Weight612.23 g/mol
Exact Mass611.91
IUPAC Name(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C18H18I2N2O4S/c1-2-26-16-11(7-12(19)9-13(16)20)8-14-17(24)22(18(25)27-14)10-15(23)21-5-3-4-6-21/h7-9H,2-6,10H2,1H3/b14-8+
InChIKeyQMWUBGSWTPKBRA-RIYZIHGNSA-N
XLogP3.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126169335
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126379414
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625
3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 4237276
3-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126390967
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3600137
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126391423
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75346176

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124643511) is (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is CCOc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is QMWUBGSWTPKBRA-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H18I2N2O4S/c1-2-26-16-11(7-12(19)9-13(16)20)8-14-17(24)22(18(25)27-14)10-15(23)21-5-3-4-6-21/h7-9H,2-6,10H2,1H3/b14-8+.
What are the key properties of (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 612.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).