1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide

C25H19F4N3O5S2 — CID 135878339

About 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide (PubChem CID 135878339) has the molecular formula C25H19F4N3O5S2 and a molecular weight of 581.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide
• PubChem CID: 135878339
• Molecular Formula: C25H19F4N3O5S2
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.07
• IUPAC Name: 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(NS(=O)(=O)C(F)(F)F)cc3)NC2=O)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H19F4N3O5S2/c1-36-21-12-16(4-11-20(21)37-14-15-2-5-17(26)6-3-15)13-22-23(33)31-24(38-22)30-18-7-9-19(10-8-18)32-39(34,35)25(27,28)29/h2-13,32H,14H2,1H3,(H,30,31,33)/b22-13+
• InChIKey: NWRVHNOYBKSOAU-LPYMAVHISA-N
• XLogP: 5.57
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide (CID 135878339) is 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide is COc1cc(/C=C2/S/C(=N\c3ccc(NS(=O)(=O)C(F)(F)F)cc3)NC2=O)ccc1OCc1ccc(F)cc1.

What is the InChIKey of 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

The InChIKey is NWRVHNOYBKSOAU-LPYMAVHISA-N. The full InChI is InChI=1S/C25H19F4N3O5S2/c1-36-21-12-16(4-11-20(21)37-14-15-2-5-17(26)6-3-15)13-22-23(33)31-24(38-22)30-18-7-9-19(10-8-18)32-39(34,35)25(27,28)29/h2-13,32H,14H2,1H3,(H,30,31,33)/b22-13+.

What are the key properties of 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide has a molecular weight of 581.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[4-[[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 135878339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).