(2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C26H25ClN4O2S — CID 2113137

About (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 2113137) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• PubChem CID: 2113137
• Molecular Formula: C26H25ClN4O2S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.14
• IUPAC Name: (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• SMILES: C=CCn1c(=O)/c(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)s/c1=C(/C#N)C(=O)N1CCCC1
• InChI: InChI=1S/C26H25ClN4O2S/c1-4-11-30-25(33)23(34-26(30)22(16-28)24(32)29-12-5-6-13-29)15-19-14-17(2)31(18(19)3)21-9-7-20(27)8-10-21/h4,7-10,14-15H,1,5-6,11-13H2,2-3H3/b23-15-,26-22-
• InChIKey: AUIYBMMQWASSKR-QSOFFMSNSA-N
• XLogP: 3.28
• TPSA: 71.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The IUPAC name of (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 2113137) is (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

What is the SMILES notation for (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The canonical SMILES for (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is C=CCn1c(=O)/c(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)s/c1=C(/C#N)C(=O)N1CCCC1.

What is the InChIKey of (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The InChIKey is AUIYBMMQWASSKR-QSOFFMSNSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-4-11-30-25(33)23(34-26(30)22(16-28)24(32)29-12-5-6-13-29)15-19-14-17(2)31(18(19)3)21-9-7-20(27)8-10-21/h4,7-10,14-15H,1,5-6,11-13H2,2-3H3/b23-15-,26-22-.

What are the key properties of (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

(2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 493.03 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 2113137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).