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

C25H17F4N3O3S — CID 16633591

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

N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 16633591) has the molecular formula C25H17F4N3O3S and a molecular weight of 515.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 16633591
• Molecular Formula: C25H17F4N3O3S
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.09
• IUPAC Name: N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H17F4N3O3S/c26-16-9-11-17(12-10-16)31-22(33)14-35-20-8-4-1-5-15(20)13-21-23(34)32(24(30)36-21)19-7-3-2-6-18(19)25(27,28)29/h1-13,30H,14H2,(H,31,33)/b21-13-,30-24-
• InChIKey: BPWXMBLNIUPZTH-DARWHTCMSA-N
• XLogP: 5.92
• TPSA: 82.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	5.92
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 N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 16633591) is N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1C(F)(F)F.

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

The InChIKey is BPWXMBLNIUPZTH-DARWHTCMSA-N. The full InChI is InChI=1S/C25H17F4N3O3S/c26-16-9-11-17(12-10-16)31-22(33)14-35-20-8-4-1-5-15(20)13-21-23(34)32(24(30)36-21)19-7-3-2-6-18(19)25(27,28)29/h1-13,30H,14H2,(H,31,33)/b21-13-,30-24-.

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

N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 515.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 16633591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).