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

C23H21BrN2O6S — CID 126185001

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

methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126185001) has the molecular formula C23H21BrN2O6S and a molecular weight of 533.40 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-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-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126185001
• Molecular Formula: C23H21BrN2O6S
• Molecular Weight: 533.40 g/mol
• Exact Mass: 532.03
• IUPAC Name: methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)OC)C2=O)cc1
• InChI: InChI=1S/C23H21BrN2O6S/c1-3-14-4-7-17(8-5-14)25-20(27)12-26-22(29)19(33-23(26)30)11-15-10-16(24)6-9-18(15)32-13-21(28)31-2/h4-11H,3,12-13H2,1-2H3,(H,25,27)/b19-11+
• InChIKey: MWMHTOWHNNYLTB-YBFXNURJSA-N
• XLogP: 4.24
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	4.24
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-(4-ethylanilino)-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-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126185001) is methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-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-(4-ethylanilino)-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-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)OC)C2=O)cc1.

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

The InChIKey is MWMHTOWHNNYLTB-YBFXNURJSA-N. The full InChI is InChI=1S/C23H21BrN2O6S/c1-3-14-4-7-17(8-5-14)25-20(27)12-26-22(29)19(33-23(26)30)11-15-10-16(24)6-9-18(15)32-13-21(28)31-2/h4-11H,3,12-13H2,1-2H3,(H,25,27)/b19-11+.

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

methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 533.40 g/mol, XLogP of 4.24, 8 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-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126185001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).