(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C21H23BrN2O3S — CID 126251972

About (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126251972) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126251972
• Molecular Formula: C21H23BrN2O3S
• Molecular Weight: 463.40 g/mol
• Exact Mass: 462.06
• IUPAC Name: (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O
• InChI: InChI=1S/C21H23BrN2O3S/c1-13-10-17(6-7-18(13)22)24-14(2)11-16(15(24)3)12-19-20(25)23(21(26)28-19)8-5-9-27-4/h6-7,10-12H,5,8-9H2,1-4H3/b19-12+
• InChIKey: ZEBCOMZCMDMGCD-XDHOZWIPSA-N
• XLogP: 5.24
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.40
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126251972) is (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O.

What is the InChIKey of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is ZEBCOMZCMDMGCD-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-13-10-17(6-7-18(13)22)24-14(2)11-16(15(24)3)12-19-20(25)23(21(26)28-19)8-5-9-27-4/h6-7,10-12H,5,8-9H2,1-4H3/b19-12+.

What are the key properties of (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 463.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126251972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).