4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

C24H16F3N3O4S — CID 88571699

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

4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 88571699) has the molecular formula C24H16F3N3O4S and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 88571699
• Molecular Formula: C24H16F3N3O4S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.08
• IUPAC Name: 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)N(CCn4cccc4)C3=O)cc2O)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H16F3N3O4S/c25-24(26,27)17-11-16(14-28)4-5-19(17)34-20-6-3-15(12-18(20)31)13-21-22(32)30(23(33)35-21)10-9-29-7-1-2-8-29/h1-8,11-13,31H,9-10H2/b21-13-
• InChIKey: PGNWDEOHEGGWBO-BKUYFWCQSA-N
• XLogP: 5.61
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.61
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 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 88571699) is 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)N(CCn4cccc4)C3=O)cc2O)c(C(F)(F)F)c1.

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

The InChIKey is PGNWDEOHEGGWBO-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16F3N3O4S/c25-24(26,27)17-11-16(14-28)4-5-19(17)34-20-6-3-15(12-18(20)31)13-21-22(32)30(23(33)35-21)10-9-29-7-1-2-8-29/h1-8,11-13,31H,9-10H2/b21-13-.

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

4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 499.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88571699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).