(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C21H22ClN3O3S — CID 2374780

About (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 2374780) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• PubChem CID: 2374780
• Molecular Formula: C21H22ClN3O3S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.11
• IUPAC Name: (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• SMILES: COCCCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)C(=O)N1CCCC1
• InChI: InChI=1S/C21H22ClN3O3S/c1-28-12-4-11-25-20(27)18(13-15-5-7-16(22)8-6-15)29-21(25)17(14-23)19(26)24-9-2-3-10-24/h5-8,13H,2-4,9-12H2,1H3/b18-13-,21-17+
• InChIKey: KMYGBBGJKPUGFO-BXJGCXJASA-N
• XLogP: 1.73
• TPSA: 75.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 2374780) is (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

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

The canonical SMILES for (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is COCCCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)C(=O)N1CCCC1.

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

The InChIKey is KMYGBBGJKPUGFO-BXJGCXJASA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-28-12-4-11-25-20(27)18(13-15-5-7-16(22)8-6-15)29-21(25)17(14-23)19(26)24-9-2-3-10-24/h5-8,13H,2-4,9-12H2,1H3/b18-13-,21-17+.

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

(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 431.95 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 2374780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).