4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C27H26F3N3O4S — CID 25116811

About 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25116811) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 25116811
• Molecular Formula: C27H26F3N3O4S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.16
• IUPAC Name: 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1cc(/C=C2\SC(=O)N(CCN3CCCCCC3)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C27H26F3N3O4S/c1-36-23-15-18(6-9-22(23)37-21-8-7-19(17-31)14-20(21)27(28,29)30)16-24-25(34)33(26(35)38-24)13-12-32-10-4-2-3-5-11-32/h6-9,14-16H,2-5,10-13H2,1H3/b24-16-
• InChIKey: BABRIBMDAFGENJ-JLPGSUDCSA-N
• XLogP: 6.29
• TPSA: 82.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	6.29
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-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 25116811) is 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(=O)N(CCN3CCCCCC3)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is BABRIBMDAFGENJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H26F3N3O4S/c1-36-23-15-18(6-9-22(23)37-21-8-7-19(17-31)14-20(21)27(28,29)30)16-24-25(34)33(26(35)38-24)13-12-32-10-4-2-3-5-11-32/h6-9,14-16H,2-5,10-13H2,1H3/b24-16-.

What are the key properties of 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 545.58 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25116811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).