(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18N2O3S2 — CID 126202825

About (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126202825) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126202825
• Molecular Formula: C22H18N2O3S2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.08
• IUPAC Name: (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(n4c(C)ccc4C)C3=O)o2)cc1
• InChI: InChI=1S/C22H18N2O3S2/c1-13-4-5-14(2)23(13)24-21(26)20(29-22(24)28)12-18-10-11-19(27-18)17-8-6-16(7-9-17)15(3)25/h4-12H,1-3H3/b20-12+
• InChIKey: WOXSVBXTZJQYGX-UDWIEESQSA-N
• XLogP: 5.10
• TPSA: 55.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126202825) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(n4c(C)ccc4C)C3=O)o2)cc1.

What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WOXSVBXTZJQYGX-UDWIEESQSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-13-4-5-14(2)23(13)24-21(26)20(29-22(24)28)12-18-10-11-19(27-18)17-8-6-16(7-9-17)15(3)25/h4-12H,1-3H3/b20-12+.

What are the key properties of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126202825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).