methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C27H28BrN3O8S — CID 126146856

About methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126146856) has the molecular formula C27H28BrN3O8S and a molecular weight of 634.51 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126146856
• Molecular Formula: C27H28BrN3O8S
• Molecular Weight: 634.51 g/mol
• Exact Mass: 633.08
• IUPAC Name: methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Br)c1OCC(=O)OC
• InChI: InChI=1S/C27H28BrN3O8S/c1-3-38-21-13-17(12-20(28)25(21)39-16-24(33)36-2)14-22-26(34)31(27(35)40-22)15-23(32)29-18-4-6-19(7-5-18)30-8-10-37-11-9-30/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,29,32)/b22-14-
• InChIKey: JHGLVNHEASHEMQ-HMAPJEAMSA-N
• XLogP: 3.91
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126146856) is methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Br)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is JHGLVNHEASHEMQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H28BrN3O8S/c1-3-38-21-13-17(12-20(28)25(21)39-16-24(33)36-2)14-22-26(34)31(27(35)40-22)15-23(32)29-18-4-6-19(7-5-18)30-8-10-37-11-9-30/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,29,32)/b22-14-.

What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 634.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126146856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).