methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C24H23IN2O7S2 — CID 126175940

About methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126175940) has the molecular formula C24H23IN2O7S2 and a molecular weight of 642.49 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126175940
• Molecular Formula: C24H23IN2O7S2
• Molecular Weight: 642.49 g/mol
• Exact Mass: 642.00
• IUPAC Name: methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C24H23IN2O7S2/c1-4-33-18-9-14(8-17(25)22(18)34-13-21(29)32-2)10-19-23(30)27(24(31)36-19)12-20(28)26-15-6-5-7-16(11-15)35-3/h5-11H,4,12-13H2,1-3H3,(H,26,28)/b19-10+
• InChIKey: QUHYAJWWUXJFBY-VXLYETTFSA-N
• XLogP: 4.64
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.49
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126175940) is methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(I)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is QUHYAJWWUXJFBY-VXLYETTFSA-N. The full InChI is InChI=1S/C24H23IN2O7S2/c1-4-33-18-9-14(8-17(25)22(18)34-13-21(29)32-2)10-19-23(30)27(24(31)36-19)12-20(28)26-15-6-5-7-16(11-15)35-3/h5-11H,4,12-13H2,1-3H3,(H,26,28)/b19-10+.

What are the key properties of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 642.49 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).