2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C25H16BrF4N3O3S — CID 16633601

About 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 16633601) has the molecular formula C25H16BrF4N3O3S and a molecular weight of 594.38 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 16633601
• Molecular Formula: C25H16BrF4N3O3S
• Molecular Weight: 594.38 g/mol
• Exact Mass: 593.00
• IUPAC Name: 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: [H]/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H16BrF4N3O3S/c26-15-5-10-20(36-13-22(34)32-17-8-6-16(27)7-9-17)14(11-15)12-21-23(35)33(24(31)37-21)19-4-2-1-3-18(19)25(28,29)30/h1-12,31H,13H2,(H,32,34)/b21-12-,31-24-
• InChIKey: WMPHJYNRFXJDJW-LVUCZHBYSA-N
• XLogP: 6.68
• TPSA: 82.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.38
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 16633601) is 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is [H]/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1C(F)(F)F.

What is the InChIKey of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is WMPHJYNRFXJDJW-LVUCZHBYSA-N. The full InChI is InChI=1S/C25H16BrF4N3O3S/c26-15-5-10-20(36-13-22(34)32-17-8-6-16(27)7-9-17)14(11-15)12-21-23(35)33(24(31)37-21)19-4-2-1-3-18(19)25(28,29)30/h1-12,31H,13H2,(H,32,34)/b21-12-,31-24-.

What are the key properties of 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 594.38 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16633601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).