2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C25H23BrFN3O7S — CID 126141945

About 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126141945) has the molecular formula C25H23BrFN3O7S and a molecular weight of 608.44 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126141945
• Molecular Formula: C25H23BrFN3O7S
• Molecular Weight: 608.44 g/mol
• Exact Mass: 607.04
• IUPAC Name: 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H23BrFN3O7S/c1-35-19-10-15(18(26)12-20(19)37-14-22(31)28-17-4-2-16(27)3-5-17)11-21-24(33)30(25(34)38-21)13-23(32)29-6-8-36-9-7-29/h2-5,10-12H,6-9,13-14H2,1H3,(H,28,31)/b21-11+
• InChIKey: QBKIUUSBYOTLOX-SRZZPIQSSA-N
• XLogP: 3.51
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.44
LogP ≤ 5	3.51
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 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126141945) is 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is QBKIUUSBYOTLOX-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H23BrFN3O7S/c1-35-19-10-15(18(26)12-20(19)37-14-22(31)28-17-4-2-16(27)3-5-17)11-21-24(33)30(25(34)38-21)13-23(32)29-6-8-36-9-7-29/h2-5,10-12H,6-9,13-14H2,1H3,(H,28,31)/b21-11+.

What are the key properties of 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 608.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126141945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).