2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

C27H25N3O4S — CID 126147017

About 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 126147017) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• PubChem CID: 126147017
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• SMILES: COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O
• InChI: InChI=1S/C27H25N3O4S/c1-18-14-22(15-25-26(31)29(12-13-33-3)27(32)35-25)19(2)30(18)23-8-10-24(11-9-23)34-17-21-7-5-4-6-20(21)16-28/h4-11,14-15H,12-13,17H2,1-3H3/b25-15+
• InChIKey: SCBQVJCQNNJVJH-MFKUBSTISA-N
• XLogP: 5.23
• TPSA: 84.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 126147017) is 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O.

What is the InChIKey of 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The InChIKey is SCBQVJCQNNJVJH-MFKUBSTISA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18-14-22(15-25-26(31)29(12-13-33-3)27(32)35-25)19(2)30(18)23-8-10-24(11-9-23)34-17-21-7-5-4-6-20(21)16-28/h4-11,14-15H,12-13,17H2,1-3H3/b25-15+.

What are the key properties of 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 487.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126147017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).