(5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H24N2OS2 — CID 50871780

About (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871780) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871780
• Molecular Formula: C22H24N2OS2
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.13
• IUPAC Name: (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C22H24N2OS2/c1-15-13-17(16(2)23(15)18-9-5-3-6-10-18)14-20-21(25)24(22(26)27-20)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,19H,4,7-8,11-12H2,1-2H3/b20-14+
• InChIKey: GXPPQBQUGKMQLO-XSFVSMFZSA-N
• XLogP: 5.63
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871780) is (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)n1-c1ccccc1.

What is the InChIKey of (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GXPPQBQUGKMQLO-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-15-13-17(16(2)23(15)18-9-5-3-6-10-18)14-20-21(25)24(22(26)27-20)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,19H,4,7-8,11-12H2,1-2H3/b20-14+.

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

(5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.58 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).