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

C24H20F3N3O5S — CID 87664776

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

4-[2-hydroxy-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 87664776) has the molecular formula C24H20F3N3O5S and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[2-hydroxy-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-hydroxy-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 87664776
• Molecular Formula: C24H20F3N3O5S
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.11
• IUPAC Name: 4-[2-hydroxy-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)cc2O)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F3N3O5S/c25-24(26,27)17-11-16(14-28)2-3-19(17)35-20-4-1-15(12-18(20)31)13-21-22(32)30(23(33)36-21)6-5-29-7-9-34-10-8-29/h1-4,11-13,31H,5-10H2/b21-13-
• InChIKey: VUMXSMCUXILPNS-BKUYFWCQSA-N
• XLogP: 4.44
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-hydroxy-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-hydroxy-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 87664776) is 4-[2-hydroxy-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-hydroxy-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-hydroxy-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)cc2O)c(C(F)(F)F)c1.

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

The InChIKey is VUMXSMCUXILPNS-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H20F3N3O5S/c25-24(26,27)17-11-16(14-28)2-3-19(17)35-20-4-1-15(12-18(20)31)13-21-22(32)30(23(33)36-21)6-5-29-7-9-34-10-8-29/h1-4,11-13,31H,5-10H2/b21-13-.

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

4-[2-hydroxy-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 519.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-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 87664776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).