N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide

C25H17F3N4O4S2 — CID 135878331

About N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135878331) has the molecular formula C25H17F3N4O4S2 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 135878331
• Molecular Formula: C25H17F3N4O4S2
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.06
• IUPAC Name: N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: N#Cc1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(NS(=O)(=O)C(F)(F)F)cc4)NC3=O)cc2)cc1
• InChI: InChI=1S/C25H17F3N4O4S2/c26-25(27,28)38(34,35)32-20-9-7-19(8-10-20)30-24-31-23(33)22(37-24)13-16-5-11-21(12-6-16)36-15-18-3-1-17(14-29)2-4-18/h1-13,32H,15H2,(H,30,31,33)/b22-13+
• InChIKey: WEQMNKQMNYROCV-LPYMAVHISA-N
• XLogP: 5.29
• TPSA: 120.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.29
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 N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 135878331) is N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide.

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

The canonical SMILES for N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide is N#Cc1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(NS(=O)(=O)C(F)(F)F)cc4)NC3=O)cc2)cc1.

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

The InChIKey is WEQMNKQMNYROCV-LPYMAVHISA-N. The full InChI is InChI=1S/C25H17F3N4O4S2/c26-25(27,28)38(34,35)32-20-9-7-19(8-10-20)30-24-31-23(33)22(37-24)13-16-5-11-21(12-6-16)36-15-18-3-1-17(14-29)2-4-18/h1-13,32H,15H2,(H,30,31,33)/b22-13+.

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

N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 558.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5E)-5-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135878331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).