(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

C24H28BrN3O3S — CID 126144110

About (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126144110) has the molecular formula C24H28BrN3O3S and a molecular weight of 518.48 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126144110
• Molecular Formula: C24H28BrN3O3S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 517.10
• IUPAC Name: (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1
• InChI: InChI=1S/C24H28BrN3O3S/c1-15(2)14-27-23(29)22(32-24(27)30)12-18-11-16(3)28(17(18)4)19-5-6-21(20(25)13-19)26-7-9-31-10-8-26/h5-6,11-13,15H,7-10,14H2,1-4H3/b22-12-
• InChIKey: YZFZALXEYRBZDL-UUYOSTAYSA-N
• XLogP: 5.39
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 126144110) is (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1.

What is the InChIKey of (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is YZFZALXEYRBZDL-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H28BrN3O3S/c1-15(2)14-27-23(29)22(32-24(27)30)12-18-11-16(3)28(17(18)4)19-5-6-21(20(25)13-19)26-7-9-31-10-8-26/h5-6,11-13,15H,7-10,14H2,1-4H3/b22-12-.

What are the key properties of (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 518.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126144110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).