methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

C23H22INO5S2 — CID 126354850

About methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126354850) has the molecular formula C23H22INO5S2 and a molecular weight of 583.47 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126354850
• Molecular Formula: C23H22INO5S2
• Molecular Weight: 583.47 g/mol
• Exact Mass: 583.00
• IUPAC Name: methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C23H22INO5S2/c1-5-29-18-10-15(9-16(24)21(18)30-12-20(26)28-4)11-19-22(27)25(23(31)32-19)17-7-6-13(2)8-14(17)3/h6-11H,5,12H2,1-4H3/b19-11-
• InChIKey: UQCNUEOTWSLPCE-ODLFYWEKSA-N
• XLogP: 5.26
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126354850) is methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc(I)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The InChIKey is UQCNUEOTWSLPCE-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H22INO5S2/c1-5-29-18-10-15(9-16(24)21(18)30-12-20(26)28-4)11-19-22(27)25(23(31)32-19)17-7-6-13(2)8-14(17)3/h6-11H,5,12H2,1-4H3/b19-11-.

What are the key properties of methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 583.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126354850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).