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

C22H18BrClN2O6S — CID 126189793

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

methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126189793) has the molecular formula C22H18BrClN2O6S and a molecular weight of 553.82 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126189793
• Molecular Formula: C22H18BrClN2O6S
• Molecular Weight: 553.82 g/mol
• Exact Mass: 551.98
• IUPAC Name: methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O
• InChI: InChI=1S/C22H18BrClN2O6S/c1-12-3-5-15(9-16(12)24)25-19(27)10-26-21(29)18(33-22(26)30)8-13-7-14(23)4-6-17(13)32-11-20(28)31-2/h3-9H,10-11H2,1-2H3,(H,25,27)/b18-8+
• InChIKey: VFAQFULSUPVEHL-QGMBQPNBSA-N
• XLogP: 4.64
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.82
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126189793) is methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O.

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

The InChIKey is VFAQFULSUPVEHL-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H18BrClN2O6S/c1-12-3-5-15(9-16(12)24)25-19(27)10-26-21(29)18(33-22(26)30)8-13-7-14(23)4-6-17(13)32-11-20(28)31-2/h3-9H,10-11H2,1-2H3,(H,25,27)/b18-8+.

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

methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 553.82 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126189793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).