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

C25H23BrFN3O3S — CID 126155200

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

2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 126155200) has the molecular formula C25H23BrFN3O3S and a molecular weight of 544.45 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
• PubChem CID: 126155200
• Molecular Formula: C25H23BrFN3O3S
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.06
• IUPAC Name: 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C25H23BrFN3O3S/c1-3-28(4-2)23(31)15-29-13-17(19-12-18(26)9-10-21(19)29)11-22-24(32)30(25(33)34-22)14-16-7-5-6-8-20(16)27/h5-13H,3-4,14-15H2,1-2H3/b22-11-
• InChIKey: UKCQJWCNCHFXHN-JJFYIABZSA-N
• XLogP: 5.65
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (CID 126155200) is 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

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

The canonical SMILES for 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2cc(Br)ccc21.

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

The InChIKey is UKCQJWCNCHFXHN-JJFYIABZSA-N. The full InChI is InChI=1S/C25H23BrFN3O3S/c1-3-28(4-2)23(31)15-29-13-17(19-12-18(26)9-10-21(19)29)11-22-24(32)30(25(33)34-22)14-16-7-5-6-8-20(16)27/h5-13H,3-4,14-15H2,1-2H3/b22-11-.

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

2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 544.45 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 126155200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).