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

C25H16F4N2O3S2 — CID 126272085

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

2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126272085) has the molecular formula C25H16F4N2O3S2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126272085
• Molecular Formula: C25H16F4N2O3S2
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.05
• IUPAC Name: 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H16F4N2O3S2/c26-17-6-8-19(9-7-17)31-23(33)21(36-24(31)35)12-15-4-10-20(11-5-15)34-14-22(32)30-18-3-1-2-16(13-18)25(27,28)29/h1-13H,14H2,(H,30,32)/b21-12-
• InChIKey: UZZUGHCFXMRDAR-MTJSOVHGSA-N
• XLogP: 6.27
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126272085) is 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is UZZUGHCFXMRDAR-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H16F4N2O3S2/c26-17-6-8-19(9-7-17)31-23(33)21(36-24(31)35)12-15-4-10-20(11-5-15)34-14-22(32)30-18-3-1-2-16(13-18)25(27,28)29/h1-13H,14H2,(H,30,32)/b21-12-.

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

2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 532.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126272085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).