(5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione

C25H22F6N2O3S — CID 58643811

About (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58643811) has the molecular formula C25H22F6N2O3S and a molecular weight of 544.52 g/mol. Its IUPAC name is (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58643811
• Molecular Formula: C25H22F6N2O3S
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.13
• IUPAC Name: (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C(\CCCN2CCOCC2)c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)S1
• InChI: InChI=1S/C25H22F6N2O3S/c26-24(27,28)18-12-17(13-19(14-18)25(29,30)31)15-3-1-4-16(11-15)20(21-22(34)32-23(35)37-21)5-2-6-33-7-9-36-10-8-33/h1,3-4,11-14H,2,5-10H2,(H,32,34,35)/b21-20-
• InChIKey: WDCBIIUYXFARIX-MRCUWXFGSA-N
• XLogP: 6.20
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione (CID 58643811) is (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C(\CCCN2CCOCC2)c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)S1.

What is the InChIKey of (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WDCBIIUYXFARIX-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H22F6N2O3S/c26-24(27,28)18-12-17(13-19(14-18)25(29,30)31)15-3-1-4-16(11-15)20(21-22(34)32-23(35)37-21)5-2-6-33-7-9-36-10-8-33/h1,3-4,11-14H,2,5-10H2,(H,32,34,35)/b21-20-.

What are the key properties of (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 544.52 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-morpholin-4-ylbutylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58643811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).