4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C29H27N5O3S — CID 1209572

About 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 1209572) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
• PubChem CID: 1209572
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
• SMILES: Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C29H27N5O3S/c1-20-16-23(21(2)34(20)25-10-8-22(18-30)9-11-25)17-26-28(36)33(29(37)38-26)19-27(35)32-14-12-31(13-15-32)24-6-4-3-5-7-24/h3-11,16-17H,12-15,19H2,1-2H3/b26-17-
• InChIKey: VNIRPOOYWYSDFK-ONUIUJJFSA-N
• XLogP: 4.35
• TPSA: 89.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.35
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 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 1209572) is 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)n1-c1ccc(C#N)cc1.

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

The InChIKey is VNIRPOOYWYSDFK-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-20-16-23(21(2)34(20)25-10-8-22(18-30)9-11-25)17-26-28(36)33(29(37)38-26)19-27(35)32-14-12-31(13-15-32)24-6-4-3-5-7-24/h3-11,16-17H,12-15,19H2,1-2H3/b26-17-.

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

4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 525.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 1209572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).