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

C25H15ClF4N2O3S2 — CID 126248036

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

2-[2-chloro-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126248036) has the molecular formula C25H15ClF4N2O3S2 and a molecular weight of 566.99 g/mol. Its IUPAC name is 2-[2-chloro-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-[2-chloro-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126248036
• Molecular Formula: C25H15ClF4N2O3S2
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.01
• IUPAC Name: 2-[2-chloro-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)cc1Cl)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H15ClF4N2O3S2/c26-19-10-14(11-21-23(34)32(24(36)37-21)18-7-5-16(27)6-8-18)4-9-20(19)35-13-22(33)31-17-3-1-2-15(12-17)25(28,29)30/h1-12H,13H2,(H,31,33)/b21-11-
• InChIKey: ZAJQWRVCLDYKFT-NHDPSOOVSA-N
• XLogP: 6.92
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	6.92
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-[2-chloro-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-[2-chloro-4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126248036) is 2-[2-chloro-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-[2-chloro-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-[2-chloro-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)cc1Cl)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is ZAJQWRVCLDYKFT-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H15ClF4N2O3S2/c26-19-10-14(11-21-23(34)32(24(36)37-21)18-7-5-16(27)6-8-18)4-9-20(19)35-13-22(33)31-17-3-1-2-15(12-17)25(28,29)30/h1-12H,13H2,(H,31,33)/b21-11-.

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

2-[2-chloro-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 566.99 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-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 126248036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).