(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25BrN2OS2 — CID 126151947

About (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126151947) has the molecular formula C22H25BrN2OS2 and a molecular weight of 477.49 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126151947
• Molecular Formula: C22H25BrN2OS2
• Molecular Weight: 477.49 g/mol
• Exact Mass: 476.06
• IUPAC Name: (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-n2c(C)cc(/C=C3\SC(=S)N(CC(C)C)C3=O)c2C)cc(C)c1Br
• InChI: InChI=1S/C22H25BrN2OS2/c1-12(2)11-24-21(26)19(28-22(24)27)10-17-9-15(5)25(16(17)6)18-7-13(3)20(23)14(4)8-18/h7-10,12H,11H2,1-6H3/b19-10-
• InChIKey: REJOFLQWLNHXSL-GRSHGNNSSA-N
• XLogP: 6.33
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	6.33
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 (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126151947) is (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-n2c(C)cc(/C=C3\SC(=S)N(CC(C)C)C3=O)c2C)cc(C)c1Br.

What is the InChIKey of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is REJOFLQWLNHXSL-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H25BrN2OS2/c1-12(2)11-24-21(26)19(28-22(24)27)10-17-9-15(5)25(16(17)6)18-7-13(3)20(23)14(4)8-18/h7-10,12H,11H2,1-6H3/b19-10-.

What are the key properties of (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.49 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126151947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).