2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C26H24BrN3O5S — CID 126155336

About 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126155336) has the molecular formula C26H24BrN3O5S and a molecular weight of 570.47 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 126155336
• Molecular Formula: C26H24BrN3O5S
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.06
• IUPAC Name: 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C26H24BrN3O5S/c1-35-11-5-10-28-24(32)16-29-14-18(20-13-19(27)8-9-21(20)29)12-23-25(33)30(26(34)36-23)15-22(31)17-6-3-2-4-7-17/h2-4,6-9,12-14H,5,10-11,15-16H2,1H3,(H,28,32)/b23-12-
• InChIKey: WOIYJGLVBPDPIN-FMCGGJTJSA-N
• XLogP: 4.48
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126155336) is 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is WOIYJGLVBPDPIN-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H24BrN3O5S/c1-35-11-5-10-28-24(32)16-29-14-18(20-13-19(27)8-9-21(20)29)12-23-25(33)30(26(34)36-23)15-22(31)17-6-3-2-4-7-17/h2-4,6-9,12-14H,5,10-11,15-16H2,1H3,(H,28,32)/b23-12-.

What are the key properties of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 570.47 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126155336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).