ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate

C22H17BrCl2N2O6S — CID 126159339

About ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate

ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate (PubChem CID 126159339) has the molecular formula C22H17BrCl2N2O6S and a molecular weight of 588.26 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
• PubChem CID: 126159339
• Molecular Formula: C22H17BrCl2N2O6S
• Molecular Weight: 588.26 g/mol
• Exact Mass: 585.94
• IUPAC Name: ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1Cl
• InChI: InChI=1S/C22H17BrCl2N2O6S/c1-2-32-19(29)11-33-20-15(24)7-12(8-16(20)25)9-17-21(30)27(22(31)34-17)10-18(28)26-14-5-3-13(23)4-6-14/h3-9H,2,10-11H2,1H3,(H,26,28)/b17-9-
• InChIKey: KOTFCUVTRDEELA-MFOYZWKCSA-N
• XLogP: 5.37
• 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	588.26
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate (CID 126159339) is ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1Cl.

What is the InChIKey of ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

The InChIKey is KOTFCUVTRDEELA-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O6S/c1-2-32-19(29)11-33-20-15(24)7-12(8-16(20)25)9-17-21(30)27(22(31)34-17)10-18(28)26-14-5-3-13(23)4-6-14/h3-9H,2,10-11H2,1H3,(H,26,28)/b17-9-.

What are the key properties of ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate?

ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate has a molecular weight of 588.26 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate is sourced from PubChem (CID 126159339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).