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

C29H28F3N3O5S2 — CID 135878349

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

N-[4-[[(5E)-5-[[4-[[4-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135878349) has the molecular formula C29H28F3N3O5S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is N-[4-[[(5E)-5-[[4-[[4-(1-ethoxypropyl)phenyl]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-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 135878349
• Molecular Formula: C29H28F3N3O5S2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.14
• IUPAC Name: N-[4-[[(5E)-5-[[4-[[4-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCOC(CC)c1ccc(COc2ccc(/C=C3/S/C(=N\c4ccc(NS(=O)(=O)C(F)(F)F)cc4)NC3=O)cc2)cc1
• InChI: InChI=1S/C29H28F3N3O5S2/c1-3-25(39-4-2)21-9-5-20(6-10-21)18-40-24-15-7-19(8-16-24)17-26-27(36)34-28(41-26)33-22-11-13-23(14-12-22)35-42(37,38)29(30,31)32/h5-17,25,35H,3-4,18H2,1-2H3,(H,33,34,36)/b26-17+
• InChIKey: BOZDCYUIPAFXRD-YZSQISJMSA-N
• XLogP: 6.91
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	6.91
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-(1-ethoxypropyl)phenyl]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-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 135878349) is N-[4-[[(5E)-5-[[4-[[4-(1-ethoxypropyl)phenyl]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-(1-ethoxypropyl)phenyl]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-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide is CCOC(CC)c1ccc(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-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is BOZDCYUIPAFXRD-YZSQISJMSA-N. The full InChI is InChI=1S/C29H28F3N3O5S2/c1-3-25(39-4-2)21-9-5-20(6-10-21)18-40-24-15-7-19(8-16-24)17-26-27(36)34-28(41-26)33-22-11-13-23(14-12-22)35-42(37,38)29(30,31)32/h5-17,25,35H,3-4,18H2,1-2H3,(H,33,34,36)/b26-17+.

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

N-[4-[[(5E)-5-[[4-[[4-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 619.69 g/mol, XLogP of 6.91, 11 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-(1-ethoxypropyl)phenyl]methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135878349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).