2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C22H20I2N2O5S — CID 126169335

IUPAC2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)cc(I)c3OCC)C2=O)cc1
InChIInChI=1S/C22H20I2N2O5S/c1-3-30-16-7-5-15(6-8-16)25-19(27)12-26-21(28)18(32-22(26)29)10-13-9-14(23)11-17(24)20(13)31-4-2/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-10+
InChIKeyLFTLTXRIUIYAJA-VCHYOVAHSA-N
MW678.29 g/mol
LogP5.37
Rot. Bonds8

About 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126169335) has the molecular formula C22H20I2N2O5S and a molecular weight of 678.29 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID126169335
Molecular FormulaC22H20I2N2O5S
Molecular Weight678.29 g/mol
Exact Mass677.92
IUPAC Name2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)cc(I)c3OCC)C2=O)cc1
InChIInChI=1S/C22H20I2N2O5S/c1-3-30-16-7-5-15(6-8-16)25-19(27)12-26-21(28)18(32-22(26)29)10-13-9-14(23)11-17(24)20(13)31-4-2/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-10+
InChIKeyLFTLTXRIUIYAJA-VCHYOVAHSA-N
XLogP5.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.29
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126163048
2-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126106244
2-[(5E)-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126158542
N-(4-ethoxyphenyl)-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160372
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126179066
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654409
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126101334
2-[(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126115420
ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 126102091
(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643511
N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126103207
2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126101421

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126169335) is 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)cc(I)c3OCC)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is LFTLTXRIUIYAJA-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H20I2N2O5S/c1-3-30-16-7-5-15(6-8-16)25-19(27)12-26-21(28)18(32-22(26)29)10-13-9-14(23)11-17(24)20(13)31-4-2/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-10+.
What are the key properties of 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 678.29 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126169335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).