4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C24H19F4N3O4S — CID 25009541

About 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25009541) has the molecular formula C24H19F4N3O4S and a molecular weight of 521.49 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 25009541
• Molecular Formula: C24H19F4N3O4S
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.10
• IUPAC Name: 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)N(CCN4CCOCC4)C3=O)cc2F)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H19F4N3O4S/c25-18-12-15(1-4-20(18)35-19-3-2-16(14-29)11-17(19)24(26,27)28)13-21-22(32)31(23(33)36-21)6-5-30-7-9-34-10-8-30/h1-4,11-13H,5-10H2/b21-13-
• InChIKey: KSJUANLHNRPXBN-BKUYFWCQSA-N
• XLogP: 4.88
• TPSA: 82.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
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 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 25009541) is 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)N(CCN4CCOCC4)C3=O)cc2F)c(C(F)(F)F)c1.

What is the InChIKey of 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is KSJUANLHNRPXBN-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H19F4N3O4S/c25-18-12-15(1-4-20(18)35-19-3-2-16(14-29)11-17(19)24(26,27)28)13-21-22(32)31(23(33)36-21)6-5-30-7-9-34-10-8-30/h1-4,11-13H,5-10H2/b21-13-.

What are the key properties of 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 521.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25009541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).