(5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H21F2N5O3S — CID 59635596

About (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 59635596) has the molecular formula C26H21F2N5O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 59635596
• Molecular Formula: C26H21F2N5O3S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.13
• IUPAC Name: (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C\c2ccc(F)c(-c3cncc(N4CCCN(C(=O)c5ccccc5F)CC4)n3)c2)S1
• InChI: InChI=1S/C26H21F2N5O3S/c27-19-5-2-1-4-17(19)25(35)33-9-3-8-32(10-11-33)23-15-29-14-21(30-23)18-12-16(6-7-20(18)28)13-22-24(34)31-26(36)37-22/h1-2,4-7,12-15H,3,8-11H2,(H,31,34,36)/b22-13+
• InChIKey: WTGXUVBRFPJQOL-LPYMAVHISA-N
• XLogP: 4.10
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 59635596) is (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(F)c(-c3cncc(N4CCCN(C(=O)c5ccccc5F)CC4)n3)c2)S1.

What is the InChIKey of (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WTGXUVBRFPJQOL-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21F2N5O3S/c27-19-5-2-1-4-17(19)25(35)33-9-3-8-32(10-11-33)23-15-29-14-21(30-23)18-12-16(6-7-20(18)28)13-22-24(34)31-26(36)37-22/h1-2,4-7,12-15H,3,8-11H2,(H,31,34,36)/b22-13+.

What are the key properties of (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 521.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-fluoro-3-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59635596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).