N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C25H24BrN3O3S — CID 99887307

About N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 99887307) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 99887307
• Molecular Formula: C25H24BrN3O3S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.07
• IUPAC Name: N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC1=CC(C)(C)N(C)c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc21
• InChI: InChI=1S/C25H24BrN3O3S/c1-15-13-25(2,3)28(4)20-10-5-16(11-19(15)20)12-21-23(31)29(24(32)33-21)14-22(30)27-18-8-6-17(26)7-9-18/h5-13H,14H2,1-4H3,(H,27,30)/b21-12-
• InChIKey: QHTZPQMFXDXNLD-MTJSOVHGSA-N
• XLogP: 5.76
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 99887307) is N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is CC1=CC(C)(C)N(C)c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc21.

What is the InChIKey of N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is QHTZPQMFXDXNLD-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-15-13-25(2,3)28(4)20-10-5-16(11-19(15)20)12-21-23(31)29(24(32)33-21)14-22(30)27-18-8-6-17(26)7-9-18/h5-13H,14H2,1-4H3,(H,27,30)/b21-12-.

What are the key properties of N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 526.46 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 99887307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).