(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27N3O4S2 — CID 126347768

About (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347768) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347768
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C24H27N3O4S2/c1-4-30-20-13-18(9-10-19(20)31-15-22(28)25-11-5-6-12-25)14-21-23(29)27(24(32)33-21)26-16(2)7-8-17(26)3/h7-10,13-14H,4-6,11-12,15H2,1-3H3/b21-14-
• InChIKey: GJIUGAIRTMLQTG-STZFKDTASA-N
• XLogP: 4.04
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347768) is (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCC(=O)N1CCCC1.

What is the InChIKey of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GJIUGAIRTMLQTG-STZFKDTASA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-30-20-13-18(9-10-19(20)31-15-22(28)25-11-5-6-12-25)14-21-23(29)27(24(32)33-21)26-16(2)7-8-17(26)3/h7-10,13-14H,4-6,11-12,15H2,1-3H3/b21-14-.

What are the key properties of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).