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

C23H20BrClN2O7S — CID 126161650

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

ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 126161650) has the molecular formula C23H20BrClN2O7S and a molecular weight of 583.84 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-chloro-6-methoxyphenoxy]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-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 126161650
• Molecular Formula: C23H20BrClN2O7S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 581.99
• IUPAC Name: ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC
• InChI: InChI=1S/C23H20BrClN2O7S/c1-3-33-20(29)12-34-21-16(25)8-13(9-17(21)32-2)10-18-22(30)27(23(31)35-18)11-19(28)26-15-6-4-14(24)5-7-15/h4-10H,3,11-12H2,1-2H3,(H,26,28)/b18-10-
• InChIKey: QYBBEJCGYKCMBD-ZDLGFXPLSA-N
• XLogP: 4.73
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]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-chloro-6-methoxyphenoxy]acetate (CID 126161650) is ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]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-chloro-6-methoxyphenoxy]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-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC.

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-chloro-6-methoxyphenoxy]acetate?

The InChIKey is QYBBEJCGYKCMBD-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H20BrClN2O7S/c1-3-33-20(29)12-34-21-16(25)8-13(9-17(21)32-2)10-18-22(30)27(23(31)35-18)11-19(28)26-15-6-4-14(24)5-7-15/h4-10H,3,11-12H2,1-2H3,(H,26,28)/b18-10-.

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-chloro-6-methoxyphenoxy]acetate?

ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 583.84 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126161650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).