ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C23H22INO6S2 — CID 4156258

About ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 4156258) has the molecular formula C23H22INO6S2 and a molecular weight of 599.47 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 4156258
• Molecular Formula: C23H22INO6S2
• Molecular Weight: 599.47 g/mol
• Exact Mass: 598.99
• IUPAC Name: ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(C=C2SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC
• InChI: InChI=1S/C23H22INO6S2/c1-4-29-16-8-6-15(7-9-16)25-22(27)19(33-23(25)32)12-14-10-17(24)21(18(11-14)28-3)31-13-20(26)30-5-2/h6-12H,4-5,13H2,1-3H3
• InChIKey: AESBJRUHTHGRCU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 4156258) is ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(C=C2SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The InChIKey is AESBJRUHTHGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO6S2/c1-4-29-16-8-6-15(7-9-16)25-22(27)19(33-23(25)32)12-14-10-17(24)21(18(11-14)28-3)31-13-20(26)30-5-2/h6-12H,4-5,13H2,1-3H3.

What are the key properties of ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 599.47 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 4156258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).