1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide

C25H20F4N4O3S2 — CID 143859036

About 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide (PubChem CID 143859036) has the molecular formula C25H20F4N4O3S2 and a molecular weight of 564.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide
• PubChem CID: 143859036
• Molecular Formula: C25H20F4N4O3S2
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.09
• IUPAC Name: 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide
• SMILES: CN(Cc1ccc(C=C2S/C(=N\c3ccc(NS(=O)(=O)C(F)(F)F)cc3)NC2=O)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F4N4O3S2/c1-33(21-12-6-18(26)7-13-21)15-17-4-2-16(3-5-17)14-22-23(34)31-24(37-22)30-19-8-10-20(11-9-19)32-38(35,36)25(27,28)29/h2-14,32H,15H2,1H3,(H,30,31,34)
• InChIKey: IRKYQTQGPYKSRF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide (CID 143859036) is 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide is CN(Cc1ccc(C=C2S/C(=N\c3ccc(NS(=O)(=O)C(F)(F)F)cc3)NC2=O)cc1)c1ccc(F)cc1.

What is the InChIKey of 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

The InChIKey is IRKYQTQGPYKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3S2/c1-33(21-12-6-18(26)7-13-21)15-17-4-2-16(3-5-17)14-22-23(34)31-24(37-22)30-19-8-10-20(11-9-19)32-38(35,36)25(27,28)29/h2-14,32H,15H2,1H3,(H,30,31,34).

What are the key properties of 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide has a molecular weight of 564.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[4-[[5-[[4-[(4-fluoro-N-methylanilino)methyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 143859036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).