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

C23H23IN2O5S2 — CID 126333411

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

methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126333411) has the molecular formula C23H23IN2O5S2 and a molecular weight of 598.48 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126333411
• Molecular Formula: C23H23IN2O5S2
• Molecular Weight: 598.48 g/mol
• Exact Mass: 598.01
• IUPAC Name: methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C23H23IN2O5S2/c1-5-30-18-11-14(10-17(24)21(18)31-13-20(27)29-4)12-19-22(28)26(23(32)33-19)16-8-6-15(7-9-16)25(2)3/h6-12H,5,13H2,1-4H3/b19-12+
• InChIKey: IRZAUBRAPBQAPZ-XDHOZWIPSA-N
• XLogP: 4.71
• TPSA: 68.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126333411) is methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is IRZAUBRAPBQAPZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H23IN2O5S2/c1-5-30-18-11-14(10-17(24)21(18)31-13-20(27)29-4)12-19-22(28)26(23(32)33-19)16-8-6-15(7-9-16)25(2)3/h6-12H,5,13H2,1-4H3/b19-12+.

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

methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 598.48 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126333411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).