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

C26H26BrN3O4S — CID 126129540

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

2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 126129540) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
• PubChem CID: 126129540
• Molecular Formula: C26H26BrN3O4S
• Molecular Weight: 556.48 g/mol
• Exact Mass: 555.08
• IUPAC Name: 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C26H26BrN3O4S/c1-3-28(4-2)24(31)17-29-16-18(21-15-19(27)10-11-22(21)29)14-23-25(32)30(26(33)35-23)12-13-34-20-8-6-5-7-9-20/h5-11,14-16H,3-4,12-13,17H2,1-2H3/b23-14-
• InChIKey: AWEQESACSFSXGC-UCQKPKSFSA-N
• XLogP: 5.39
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
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-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (CID 126129540) is 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

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

The canonical SMILES for 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2cc(Br)ccc21.

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

The InChIKey is AWEQESACSFSXGC-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-3-28(4-2)24(31)17-29-16-18(21-15-19(27)10-11-22(21)29)14-23-25(32)30(26(33)35-23)12-13-34-20-8-6-5-7-9-20/h5-11,14-16H,3-4,12-13,17H2,1-2H3/b23-14-.

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

2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 556.48 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 126129540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).