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

C22H19IN2O6S2 — CID 126183959

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

methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126183959) has the molecular formula C22H19IN2O6S2 and a molecular weight of 598.44 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126183959
• Molecular Formula: C22H19IN2O6S2
• Molecular Weight: 598.44 g/mol
• Exact Mass: 597.97
• IUPAC Name: methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C22H19IN2O6S2/c1-3-30-16-10-13(9-15(23)19(16)31-12-18(26)29-2)11-17-21(28)25(22(32)33-17)24-20(27)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,24,27)/b17-11+
• InChIKey: GGRIXJBMDQMRGY-GZTJUZNOSA-N
• XLogP: 3.79
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.44
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
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 methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126183959) is methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is GGRIXJBMDQMRGY-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H19IN2O6S2/c1-3-30-16-10-13(9-15(23)19(16)31-12-18(26)29-2)11-17-21(28)25(22(32)33-17)24-20(27)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,24,27)/b17-11+.

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

methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 598.44 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).