methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H16BrIN2O6S — CID 126334145

About methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126334145) has the molecular formula C21H16BrIN2O6S and a molecular weight of 631.24 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126334145
• Molecular Formula: C21H16BrIN2O6S
• Molecular Weight: 631.24 g/mol
• Exact Mass: 629.90
• IUPAC Name: methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1Br
• InChI: InChI=1S/C21H16BrIN2O6S/c1-30-19(27)11-31-16-7-2-12(8-15(16)22)9-17-20(28)25(21(29)32-17)10-18(26)24-14-5-3-13(23)4-6-14/h2-9H,10-11H2,1H3,(H,24,26)/b17-9+
• InChIKey: PAKWXHYIYREBEZ-RQZCQDPDSA-N
• XLogP: 4.28
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.24
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126334145) is methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1Br.

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

The InChIKey is PAKWXHYIYREBEZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H16BrIN2O6S/c1-30-19(27)11-31-16-7-2-12(8-15(16)22)9-17-20(28)25(21(29)32-17)10-18(26)24-14-5-3-13(23)4-6-14/h2-9H,10-11H2,1H3,(H,24,26)/b17-9+.

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

methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 631.24 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126334145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).