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

C24H23IN2O7S — CID 126165310

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

ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126165310) has the molecular formula C24H23IN2O7S and a molecular weight of 610.43 g/mol. Its IUPAC name is ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126165310
• Molecular Formula: C24H23IN2O7S
• Molecular Weight: 610.43 g/mol
• Exact Mass: 610.03
• IUPAC Name: ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC
• InChI: InChI=1S/C24H23IN2O7S/c1-4-33-21(29)13-34-22-16(25)9-15(10-18(22)32-3)11-19-23(30)27(24(31)35-19)12-20(28)26-17-8-6-5-7-14(17)2/h5-11H,4,12-13H2,1-3H3,(H,26,28)/b19-11+
• InChIKey: MJFSSCCAIDANAU-YBFXNURJSA-N
• XLogP: 4.23
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.43
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126165310) is ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC.

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

The InChIKey is MJFSSCCAIDANAU-YBFXNURJSA-N. The full InChI is InChI=1S/C24H23IN2O7S/c1-4-33-21(29)13-34-22-16(25)9-15(10-18(22)32-3)11-19-23(30)27(24(31)35-19)12-20(28)26-17-8-6-5-7-14(17)2/h5-11H,4,12-13H2,1-3H3,(H,26,28)/b19-11+.

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

ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 610.43 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126165310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).