methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate

C21H17BrN2O6S — CID 124664790

About methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate

methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate (PubChem CID 124664790) has the molecular formula C21H17BrN2O6S and a molecular weight of 505.35 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
• PubChem CID: 124664790
• Molecular Formula: C21H17BrN2O6S
• Molecular Weight: 505.35 g/mol
• Exact Mass: 504.00
• IUPAC Name: methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1Br
• InChI: InChI=1S/C21H17BrN2O6S/c1-29-19(26)12-30-16-8-7-13(9-15(16)22)10-17-20(27)24(21(28)31-17)11-18(25)23-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,23,25)/b17-10+
• InChIKey: SJSYDPCHHVSORN-LICLKQGHSA-N
• XLogP: 3.68
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	3.68
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-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate (CID 124664790) is methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate is COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1Br.

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

The InChIKey is SJSYDPCHHVSORN-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17BrN2O6S/c1-29-19(26)12-30-16-8-7-13(9-15(16)22)10-17-20(27)24(21(28)31-17)11-18(25)23-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,23,25)/b17-10+.

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

methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate has a molecular weight of 505.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate is sourced from PubChem (CID 124664790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).