2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C31H25BrN2O5S — CID 21377264

About 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 21377264) has the molecular formula C31H25BrN2O5S and a molecular weight of 617.52 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 21377264
• Molecular Formula: C31H25BrN2O5S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.07
• IUPAC Name: 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H25BrN2O5S/c1-19-10-12-23(13-11-19)33-29(35)18-39-27-16-25(32)22(14-26(27)38-2)15-28-30(36)34(31(37)40-28)17-21-8-5-7-20-6-3-4-9-24(20)21/h3-16H,17-18H2,1-2H3,(H,33,35)/b28-15+
• InChIKey: XNEPLHUKKUUCEL-RWPZCVJISA-N
• XLogP: 7.17
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 21377264) is 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is XNEPLHUKKUUCEL-RWPZCVJISA-N. The full InChI is InChI=1S/C31H25BrN2O5S/c1-19-10-12-23(13-11-19)33-29(35)18-39-27-16-25(32)22(14-26(27)38-2)15-28-30(36)34(31(37)40-28)17-21-8-5-7-20-6-3-4-9-24(20)21/h3-16H,17-18H2,1-2H3,(H,33,35)/b28-15+.

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

2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 617.52 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 21377264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).