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

C22H17Br2ClN2O6S — CID 126212750

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

ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126212750) has the molecular formula C22H17Br2ClN2O6S and a molecular weight of 632.71 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126212750
• Molecular Formula: C22H17Br2ClN2O6S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 629.89
• IUPAC Name: ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O
• InChI: InChI=1S/C22H17Br2ClN2O6S/c1-2-32-20(29)11-33-17-6-3-13(23)7-12(17)8-18-21(30)27(22(31)34-18)10-19(28)26-14-4-5-15(24)16(25)9-14/h3-9H,2,10-11H2,1H3,(H,26,28)/b18-8+
• InChIKey: WUGYJTAIGDLABP-QGMBQPNBSA-N
• XLogP: 5.48
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.48
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 ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126212750) is ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

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

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

The InChIKey is WUGYJTAIGDLABP-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H17Br2ClN2O6S/c1-2-32-20(29)11-33-17-6-3-13(23)7-12(17)8-18-21(30)27(22(31)34-18)10-19(28)26-14-4-5-15(24)16(25)9-14/h3-9H,2,10-11H2,1H3,(H,26,28)/b18-8+.

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

ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 632.71 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126212750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).